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ENAMINE-ZINC03226410

 MMsINC code: MMs01316337
Type: Neutral
Formula: C23H24N4O
SMILES:   O1CCN(CC1)C=1/C(/CCC=1\C=N\N=C\c1cccnc1)=C/c1ccccc1
InChI:   InChI=1/C23H24N4O/c1-2-5-19(6-3-1)15-21-8-9-22(23(21)27-11-13-28-14-12-27)18-26-25-17-20-7-4-10-24-16-20/h1-7,10,15-18H,8-9,11-14H2/b21-15+,25-17+,26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -3.43318  SlogP: 3.95  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322276  Sterimol/B1: 2.76143  Sterimol/B2: 3.18734  Sterimol/B3: 3.61846
  Sterimol/B4: 8.5758  Sterimol/L: 20.2975 
 
 Surface and Volume Properties
  Accessible surface: 681.763  Positive charged surface: 498.112  Negative charged surface: 183.651  Volume: 378.25
  Hydrophobic surface: 594.745  Hydrophilic surface: 87.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.