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ASINEX-ZINC02197162

 MMsINC code: MMs00265011
Type: Neutral
Formula: C23H22N4O3
SMILES:   o1cccc1C(=O)NCCc1nc2cc(NC(=O)c3ccc(cc3)C)ccc2n1C
InChI:   InChI=1/C23H22N4O3/c1-15-5-7-16(8-6-15)22(28)25-17-9-10-19-18(14-17)26-21(27(19)2)11-12-24-23(29)20-4-3-13-30-20/h3-10,13-14H,11-12H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.70139  SlogP: 4.05869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172911  Sterimol/B1: 3.09171  Sterimol/B2: 3.31538  Sterimol/B3: 3.67569
  Sterimol/B4: 7.1971  Sterimol/L: 23.9003 
 
 Surface and Volume Properties
  Accessible surface: 718.933  Positive charged surface: 430.876  Negative charged surface: 288.057  Volume: 387.375
  Hydrophobic surface: 600.084  Hydrophilic surface: 118.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.