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CHEMBRIDGE-ZINC02829414

 MMsINC code: MMs00721728
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C1n2nc(cc2NC(=C1)Cc1ccccc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H23N3O/c1-23(2,3)18-11-9-17(10-12-18)20-15-21-24-19(14-22(27)26(21)25-20)13-16-7-5-4-6-8-16/h4-12,14-15,24H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -7.1743  SlogP: 5.03987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462423  Sterimol/B1: 3.31663  Sterimol/B2: 4.39687  Sterimol/B3: 4.62132
  Sterimol/B4: 5.7382  Sterimol/L: 18.9294 
 
 Surface and Volume Properties
  Accessible surface: 645.589  Positive charged surface: 366.467  Negative charged surface: 279.122  Volume: 362.75
  Hydrophobic surface: 511.299  Hydrophilic surface: 134.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.