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IBS-ZINC02408263

 MMsINC code: MMs01854319
Type: Neutral
Formula: C22H19N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C22H19N3O2/c1-14-6-5-9-16(10-14)21(27)25-22-23-13-18-19(24-22)11-17(12-20(18)26)15-7-3-2-4-8-15/h2-10,13,17H,11-12H2,1H3,(H,23,24,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.56094  SlogP: 3.94999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247807  Sterimol/B1: 3.73774  Sterimol/B2: 3.74762  Sterimol/B3: 5.05705
  Sterimol/B4: 5.3813  Sterimol/L: 20.3774 
 
 Surface and Volume Properties
  Accessible surface: 627.158  Positive charged surface: 380.363  Negative charged surface: 246.796  Volume: 344.125
  Hydrophobic surface: 514.937  Hydrophilic surface: 112.221
 
 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.