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ANALYTICONDISCOVERY-ZINC05434068
MMsINC code: MMs00037965
Type:
Neutral
Formula:
C
2
5
H
2
3
N
5
O
5
SMILES:
O1C2C(OCC2OC(=O)Nc2ccc(OC)cc2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1
InChI:
InChI=1/C25H23N5O5/c1-32-18-7-5-17(6-8-18)28-25(31)35-21-14-34-22-20(13-33-23(21)22)30-24-27-10-9-19(29-24)16-4-2-3-15(11-16)12-26/h2-11,20-23H,13-14H2,1H3,(H,28,31)(H,27,29,30)/t20-,21+,22+,23+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=116.088 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 473.489 g/mol
logS: -6.13864
SlogP: 3.21928
Reactive groups: 0
Topological Properties
Globularity: 0.0194078
Sterimol/B1: 2.99923
Sterimol/B2: 4.20504
Sterimol/B3: 4.71565
Sterimol/B4: 6.13574
Sterimol/L: 26.4226
Surface and Volume Properties
Accessible surface: 798.098
Positive charged surface: 541.855
Negative charged surface: 250.286
Volume: 434.875
Hydrophobic surface: 585.437
Hydrophilic surface: 212.661
Pharmacophoric Properties
Hydrogen bond donors: 2
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: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.