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COMGENEX-ZINC06689038

 MMsINC code: MMs01184119
Type: Neutral
Formula: C25H35N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CCCCC1)C1CCC1
InChI:   InChI=1/C25H35N3O/c1-18-14-19(2)23(20(3)15-18)16-27-13-12-26-24(27)17-28(22-10-5-4-6-11-22)25(29)21-8-7-9-21/h12-15,21-22H,4-11,16-17H2,1-3H3

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Potential Energy
Epot(MMFF94)=92.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.575 g/mol  logS: -5.23995  SlogP: 5.85086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115887  Sterimol/B1: 3.95501  Sterimol/B2: 4.19645  Sterimol/B3: 4.4824
  Sterimol/B4: 7.27333  Sterimol/L: 17.524 
 
 Surface and Volume Properties
  Accessible surface: 658.334  Positive charged surface: 367.241  Negative charged surface: 143.534  Volume: 418.125
  Hydrophobic surface: 620.591  Hydrophilic surface: 37.743
 
 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.