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CHEMBLOCK-ZINC00106100

 MMsINC code: MMs00498341
Type: Neutral
Formula: C19H16N2O2
SMILES:   Oc1ccc(cc1)-c1n(nc2c1C(=O)CCC2)-c1ccccc1
InChI:   InChI=1/C19H16N2O2/c22-15-11-9-13(10-12-15)19-18-16(7-4-8-17(18)23)20-21(19)14-5-2-1-3-6-14/h1-3,5-6,9-12,22H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -4.29741  SlogP: 3.76387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683517  Sterimol/B1: 2.64422  Sterimol/B2: 3.18911  Sterimol/B3: 3.58472
  Sterimol/B4: 8.93528  Sterimol/L: 13.3868 
 
 Surface and Volume Properties
  Accessible surface: 525.065  Positive charged surface: 319.941  Negative charged surface: 205.125  Volume: 292
  Hydrophobic surface: 428.643  Hydrophilic surface: 96.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.