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PUBCHEM-ZINC00342957

MMsINC code: MMs02659543

Type: Neutral
Formula: C18H17N3O3
SMILES:   O=C1N(C(C(C)C)C(=O)Nc2ccncc2)C(=O)c2c1cccc2
InChI:   InChI=1/C18H17N3O3/c1-11(2)15(16(22)20-12-7-9-19-10-8-12)21-17(23)13-5-3-4-6-14(13)18(21)24/h3-11,15H,1-2H3,(H,19,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -3.40377  SlogP: 2.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121709  Sterimol/B1: 2.29339  Sterimol/B2: 3.15678  Sterimol/B3: 4.79644
  Sterimol/B4: 7.6099  Sterimol/L: 15.7576 
 
 Surface and Volume Properties
  Accessible surface: 548.692  Positive charged surface: 335.559  Negative charged surface: 213.133  Volume: 301.875
  Hydrophobic surface: 415.813  Hydrophilic surface: 132.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.