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OTAVA-ZINC01915775

 MMsINC code: MMs02566507
Type: Neutral
Formula: C25H22N4O
SMILES:   O1c2c(cc(cc2)CC)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C25H22N4O/c1-3-17-10-13-23-19(14-17)22(15-24(30-23)18-11-8-16(2)9-12-18)28-29-25-26-20-6-4-5-7-21(20)27-25/h4-15H,3H2,1-2H3,(H2,26,27,29)/b28-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.478 g/mol  logS: -8.64891  SlogP: 5.68339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193158  Sterimol/B1: 2.09183  Sterimol/B2: 2.28163  Sterimol/B3: 4.0564
  Sterimol/B4: 12.2725  Sterimol/L: 19.038 
 
 Surface and Volume Properties
  Accessible surface: 713.107  Positive charged surface: 425.276  Negative charged surface: 287.831  Volume: 390
  Hydrophobic surface: 604.02  Hydrophilic surface: 109.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.