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CHEMBRIDGE-ZINC04873324

MMsINC code: MMs00808327

Type: Neutral
Formula: C23H18N4O3
SMILES:   O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C\c1cnc(nc1)-c1ccccc1
InChI:   InChI=1/C23H18N4O3/c1-14-8-9-18(10-15(14)2)27-22(29)19(21(28)26-23(27)30)11-16-12-24-20(25-13-16)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,26,28,30)/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.422 g/mol  logS: -7.06533  SlogP: 3.42684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986622  Sterimol/B1: 2.09441  Sterimol/B2: 3.46349  Sterimol/B3: 4.52126
  Sterimol/B4: 10.988  Sterimol/L: 15.6745 
 
 Surface and Volume Properties
  Accessible surface: 655.979  Positive charged surface: 390.557  Negative charged surface: 260.207  Volume: 369.375
  Hydrophobic surface: 514.729  Hydrophilic surface: 141.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.