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CHEMBRIDGE-ZINC02416569

 MMsINC code: MMs00708882
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O2/c1-14-3-7-16(8-4-14)18-11-20-19(21(27)12-18)13-24-23(25-20)26-22(28)17-9-5-15(2)6-10-17/h3-10,13,18H,11-12H2,1-2H3,(H,24,25,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -6.03486  SlogP: 4.25841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221621  Sterimol/B1: 2.54724  Sterimol/B2: 3.41549  Sterimol/B3: 4.03928
  Sterimol/B4: 8.13748  Sterimol/L: 21.4043 
 
 Surface and Volume Properties
  Accessible surface: 661.246  Positive charged surface: 403.895  Negative charged surface: 257.352  Volume: 362.125
  Hydrophobic surface: 547.456  Hydrophilic surface: 113.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.