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COMGENEX-ZINC06711674

 MMsINC code: MMs01191521
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(Nc1cc(CN(C(=O)c2cc(ccc2)C)CC(C)C)c(N(C)C)cc1)C1CCCC1
InChI:   InChI=1/C27H37N3O2/c1-19(2)17-30(27(32)22-12-8-9-20(3)15-22)18-23-16-24(13-14-25(23)29(4)5)28-26(31)21-10-6-7-11-21/h8-9,12-16,19,21H,6-7,10-11,17-18H2,1-5H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -5.86639  SlogP: 5.75452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245077  Sterimol/B1: 2.20802  Sterimol/B2: 5.64738  Sterimol/B3: 7.25331
  Sterimol/B4: 8.99115  Sterimol/L: 18.4175 
 
 Surface and Volume Properties
  Accessible surface: 768.181  Positive charged surface: 549.282  Negative charged surface: 218.9  Volume: 458.5
  Hydrophobic surface: 666.711  Hydrophilic surface: 101.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.