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PUBCHEM-ZINC06302774

 MMsINC code: MMs03668027
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)c1ccccc1C)NCc1ccccc1
InChI:   InChI=1/C21H18N4O2/c1-15-8-5-6-11-17(15)20(26)25-21(22-14-16-9-3-2-4-10-16)23-19(24-25)18-12-7-13-27-18/h2-13H,14H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -6.92573  SlogP: 4.41352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457423  Sterimol/B1: 2.52613  Sterimol/B2: 3.22997  Sterimol/B3: 4.04569
  Sterimol/B4: 12.1673  Sterimol/L: 15.7657 
 
 Surface and Volume Properties
  Accessible surface: 640.404  Positive charged surface: 355.9  Negative charged surface: 284.503  Volume: 344.25
  Hydrophobic surface: 563.181  Hydrophilic surface: 77.223
 
 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.