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OTAVA-ZINC05009421

 MMsINC code: MMs02586491
Type: Neutral
Formula: C23H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N/NC(=O)c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C23H18N4O2/c28-20-12-10-14-5-1-3-7-16(14)19(20)13-24-27-23(29)22-18-11-9-15-6-2-4-8-17(15)21(18)25-26-22/h1-8,10,12-13,28H,9,11H2,(H,25,26)(H,27,29)/b24-13-

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Potential Energy
Epot(MMFF94)=139.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -6.57057  SlogP: 3.79794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932031  Sterimol/B1: 2.63374  Sterimol/B2: 2.76862  Sterimol/B3: 6.28115
  Sterimol/B4: 7.0347  Sterimol/L: 16.8892 
 
 Surface and Volume Properties
  Accessible surface: 627.586  Positive charged surface: 377.53  Negative charged surface: 242.7  Volume: 358.375
  Hydrophobic surface: 467.968  Hydrophilic surface: 159.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.