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CHEMBRIDGE-ZINC00999704

 MMsINC code: MMs00651398
Type: Neutral
Formula: C22H19N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H19N3O2/c1-14-7-9-15(10-8-14)17-11-19-18(20(26)12-17)13-23-22(24-19)25-21(27)16-5-3-2-4-6-16/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)=67.5179 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: 0.0258872  Sterimol/B1: 3.00561  Sterimol/B2: 3.41608  Sterimol/B3: 4.03573
  Sterimol/B4: 7.77979  Sterimol/L: 20.3931 
 
 Surface and Volume Properties
  Accessible surface: 632.92  Positive charged surface: 378.922  Negative charged surface: 253.998  Volume: 344.375
  Hydrophobic surface: 519.13  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.