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COMGENEX-ZINC06689425

 MMsINC code: MMs01184549
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1c(cc(cc1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O/c1-18-5-9-23(10-6-18)26(30)29(15-22-7-8-22)17-25-27-11-12-28(25)16-24-20(3)13-19(2)14-21(24)4/h5-6,9-14,22H,7-8,15-17H2,1-4H3

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Potential Energy
Epot(MMFF94)=163.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -5.81526  SlogP: 5.75028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806656  Sterimol/B1: 2.3545  Sterimol/B2: 4.43002  Sterimol/B3: 4.62109
  Sterimol/B4: 10.1477  Sterimol/L: 16.9471 
 
 Surface and Volume Properties
  Accessible surface: 701.014  Positive charged surface: 467.59  Negative charged surface: 233.424  Volume: 423.875
  Hydrophobic surface: 619.339  Hydrophilic surface: 81.675
 
 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.