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OTAVA-ZINC01915126

 MMsINC code: MMs02566423
Type: Neutral
Formula: C25H26N4O
SMILES:   O1c2c(cccc2)/C(=N/Nc2nc(cc(n2)C)C)/C=C1c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H26N4O/c1-16-14-17(2)27-24(26-16)29-28-21-15-23(30-22-9-7-6-8-20(21)22)18-10-12-19(13-11-18)25(3,4)5/h6-15H,1-5H3,(H,26,27,29)/b28-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -8.31537  SlogP: 5.64064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198648  Sterimol/B1: 3.47567  Sterimol/B2: 3.67222  Sterimol/B3: 6.38401
  Sterimol/B4: 8.5584  Sterimol/L: 19.0305 
 
 Surface and Volume Properties
  Accessible surface: 725.354  Positive charged surface: 451.203  Negative charged surface: 274.151  Volume: 406.75
  Hydrophobic surface: 618.394  Hydrophilic surface: 106.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.