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ASINEX-ZINC04385546

 MMsINC code: MMs00330234
Type: Neutral
Formula: C23H18N4O2
SMILES:   o1cccc1C1CC(=O)C2=C(Nc3n(c4c(n3)cccc4)C2c2cccnc2)C1
InChI:   InChI=1/C23H18N4O2/c28-19-12-15(20-8-4-10-29-20)11-17-21(19)22(14-5-3-9-24-13-14)27-18-7-2-1-6-16(18)25-23(27)26-17/h1-10,13,15,22H,11-12H2,(H,25,26)/t15-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=59.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -5.03588  SlogP: 4.5355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0920873  Sterimol/B1: 2.8819  Sterimol/B2: 3.30382  Sterimol/B3: 4.19079
  Sterimol/B4: 8.77693  Sterimol/L: 17.1105 
 
 Surface and Volume Properties
  Accessible surface: 618.442  Positive charged surface: 368.92  Negative charged surface: 249.521  Volume: 355.5
  Hydrophobic surface: 510.79  Hydrophilic surface: 107.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.