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CHEMDIV-ZINC03911557

 MMsINC code: MMs00920934
Type: Neutral
Formula: C20H17N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC=C2)c1Nc1ccccc1C
InChI:   InChI=1/C20H17N3O/c1-14-6-2-3-7-17(14)21-20-19(15-9-11-16(24)12-10-15)22-18-8-4-5-13-23(18)20/h2-13,21,24H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -4.741  SlogP: 4.80522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14909  Sterimol/B1: 2.26411  Sterimol/B2: 3.01344  Sterimol/B3: 6.23162
  Sterimol/B4: 9.58435  Sterimol/L: 13.8467 
 
 Surface and Volume Properties
  Accessible surface: 562.184  Positive charged surface: 318.471  Negative charged surface: 243.713  Volume: 311.625
  Hydrophobic surface: 491.11  Hydrophilic surface: 71.074
 
 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.