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COMGENEX-ZINC06765184

 MMsINC code: MMs01200652
Type: Neutral
Formula: C23H29N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1C
InChI:   InChI=1/C23H29N3O2/c1-17-10-8-9-13-20(17)21-14-19(28-25-21)16-26(22(27)24-23(2,3)4)15-18-11-6-5-7-12-18/h5-13,19H,14-16H2,1-4H3,(H,24,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=85.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.07935  SlogP: 4.76472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103981  Sterimol/B1: 2.24718  Sterimol/B2: 5.77341  Sterimol/B3: 6.22295
  Sterimol/B4: 7.13256  Sterimol/L: 17.1614 
 
 Surface and Volume Properties
  Accessible surface: 680.262  Positive charged surface: 431.54  Negative charged surface: 248.723  Volume: 394.5
  Hydrophobic surface: 588.99  Hydrophilic surface: 91.272
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.