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PUBCHEM-ZINC05956702

 MMsINC code: MMs03459853
Type: Neutral
Formula: C20H17N3O
SMILES:   O=C(NCc1ccccc1)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)C
InChI:   InChI=1/C20H17N3O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(24)21-12-14-7-3-2-4-8-14/h2-11,22H,12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -4.92288  SlogP: 3.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324289  Sterimol/B1: 1.98005  Sterimol/B2: 3.61749  Sterimol/B3: 3.6175
  Sterimol/B4: 7.49335  Sterimol/L: 18.6148 
 
 Surface and Volume Properties
  Accessible surface: 585.93  Positive charged surface: 335.526  Negative charged surface: 244.843  Volume: 310.5
  Hydrophobic surface: 509.541  Hydrophilic surface: 76.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.