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COMGENEX-ZINC06774845

 MMsINC code: MMs01206950
Type: Neutral
Formula: C27H32N2O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C
InChI:   InChI=1/C27H32N2O/c1-18(2)22-12-14-23(15-13-22)28-27(30)26-20(4)24-10-5-6-11-25(24)29(26)17-21-9-7-8-19(3)16-21/h7-9,12-16,18H,5-6,10-11,17H2,1-4H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -6.84048  SlogP: 6.67408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703452  Sterimol/B1: 2.32896  Sterimol/B2: 3.05874  Sterimol/B3: 4.58823
  Sterimol/B4: 9.80339  Sterimol/L: 18.0058 
 
 Surface and Volume Properties
  Accessible surface: 689.821  Positive charged surface: 460.079  Negative charged surface: 229.742  Volume: 422.625
  Hydrophobic surface: 611.971  Hydrophilic surface: 77.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.