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COMGENEX-ZINC04590564

 MMsINC code: MMs01150508
Type: Neutral
Formula: C27H29N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C27H29N3O2/c1-3-21-11-15-24(16-12-21)28-27(31)30(18-22-7-5-4-6-8-22)19-25-17-26(29-32-25)23-13-9-20(2)10-14-23/h4-16,25H,3,17-19H2,1-2H3,(H,28,31)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.91072  SlogP: 6.05109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401545  Sterimol/B1: 2.655  Sterimol/B2: 2.70633  Sterimol/B3: 4.83786
  Sterimol/B4: 11.3825  Sterimol/L: 20.8878 
 
 Surface and Volume Properties
  Accessible surface: 773.099  Positive charged surface: 470.773  Negative charged surface: 302.326  Volume: 435.125
  Hydrophobic surface: 685.907  Hydrophilic surface: 87.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.