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COMGENEX-ZINC06689122

 MMsINC code: MMs01184205
Type: Neutral
Formula: C25H35N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C1CCCCC1)C1CCCC1
InChI:   InChI=1/C25H35N3O/c1-19-12-13-20(2)22(16-19)17-27-15-14-26-24(27)18-28(23-10-4-3-5-11-23)25(29)21-8-6-7-9-21/h12-16,21,23H,3-11,17-18H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.575 g/mol  logS: -5.28125  SlogP: 5.93254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251884  Sterimol/B1: 2.08726  Sterimol/B2: 5.47971  Sterimol/B3: 6.51919
  Sterimol/B4: 8.21351  Sterimol/L: 14.9446 
 
 Surface and Volume Properties
  Accessible surface: 675.948  Positive charged surface: 497.901  Negative charged surface: 178.048  Volume: 416.375
  Hydrophobic surface: 640.107  Hydrophilic surface: 35.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.