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PUBCHEM-ZINC02761343

 MMsINC code: MMs02918651
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)c2n(ncc2)CC)cc1
InChI:   InChI=1/C19H19N3O2/c1-2-22-18(12-13-20-22)19(23)21-16-8-10-17(11-9-16)24-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.98333  SlogP: 4.2671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323668  Sterimol/B1: 2.5355  Sterimol/B2: 2.94253  Sterimol/B3: 4.34438
  Sterimol/B4: 7.32338  Sterimol/L: 19.461 
 
 Surface and Volume Properties
  Accessible surface: 609.957  Positive charged surface: 378.908  Negative charged surface: 231.049  Volume: 318.125
  Hydrophobic surface: 529.492  Hydrophilic surface: 80.465
 
 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.