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AURORAFEINCHEMIE-ZINC03999169
MMsINC code: MMs00459993
Type:
Neutral
Formula:
C
2
6
H
3
6
N
2
O
3
SMILES:
O1C2C(C=C3C(C2)(CCCC3C)C)C(CN2CCN(CC2)c2ccc(OC)cc2)C1=O
InChI:
InChI=1/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,15,18,21-22,24H,4-5,10-14,16-17H2,1-3H3/t18-,21+,22+,24+,26+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=193.998 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 424.585 g/mol
logS: -5.02218
SlogP: 4.1314
Reactive groups: 0
Topological Properties
Globularity: 0.0582274
Sterimol/B1: 2.41665
Sterimol/B2: 2.656
Sterimol/B3: 5.23663
Sterimol/B4: 7.40052
Sterimol/L: 21.3812
Surface and Volume Properties
Accessible surface: 699.79
Positive charged surface: 533.436
Negative charged surface: 166.354
Volume: 429
Hydrophobic surface: 596.029
Hydrophilic surface: 103.761
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs00459994
AURORAFEINCHEMIE-ZINC03999169