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ANALYTICONDISCOVERY-ZINC08299962
MMsINC code: MMs00041290
Type:
Neutral
Formula:
C
3
1
H
3
1
N
5
O
5
SMILES:
O1C2C(OCC2NC(=O)Nc2cc(OC)cc(OC)c2)C(Nc2nc(ccn2)-c2ccc(cc2)-c
2ccccc2)C1
InChI:
InChI=1/C31H31N5O5/c1-38-23-14-22(15-24(16-23)39-2)33-31(37)36-27-18-41-28-26(17-40-29(27)28)35-30-32-13-12-25(34-30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-16,26-29H,17-18H2,1-2H3,(H,32,34,35)(H2,33,36,37)/t26-,27-,28+,29+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=145.068 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 553.619 g/mol
logS: -8.02887
SlogP: 4.5962
Reactive groups: 0
Topological Properties
Globularity: 0.00952302
Sterimol/B1: 2.55209
Sterimol/B2: 4.69374
Sterimol/B3: 4.78632
Sterimol/B4: 7.4603
Sterimol/L: 28.7201
Surface and Volume Properties
Accessible surface: 918.276
Positive charged surface: 631.786
Negative charged surface: 269.266
Volume: 522.125
Hydrophobic surface: 766.223
Hydrophilic surface: 152.053
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.