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CHEMSTAR-ZINC00127339

MMsINC code: MMs01073114

Type: Neutral
Formula: C20H17N3O2
SMILES:   O=C(Nc1cc(ccc1)C)c1ccccc1NC(=O)c1ncccc1
InChI:   InChI=1/C20H17N3O2/c1-14-7-6-8-15(13-14)22-19(24)16-9-2-3-10-17(16)23-20(25)18-11-4-5-12-21-18/h2-13H,1H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -4.69356  SlogP: 3.89462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322611  Sterimol/B1: 2.41188  Sterimol/B2: 4.13365  Sterimol/B3: 4.76841
  Sterimol/B4: 8.07348  Sterimol/L: 16.8909 
 
 Surface and Volume Properties
  Accessible surface: 598.885  Positive charged surface: 357.379  Negative charged surface: 241.506  Volume: 320
  Hydrophobic surface: 526.404  Hydrophilic surface: 72.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.