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ENAMINE-ZINC03193336

 MMsINC code: MMs01302024
Type: Neutral
Formula: C23H24N4O2
SMILES:   O1CCN(CC1)C=1/C(/CCC=1\C=N\NC(=O)c1cccnc1)=C/c1ccccc1
InChI:   InChI=1/C23H24N4O2/c28-23(21-7-4-10-24-16-21)26-25-17-20-9-8-19(15-18-5-2-1-3-6-18)22(20)27-11-13-29-14-12-27/h1-7,10,15-17H,8-9,11-14H2,(H,26,28)/b19-15+,25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.47843  SlogP: 3.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309766  Sterimol/B1: 2.76585  Sterimol/B2: 3.20029  Sterimol/B3: 3.6072
  Sterimol/B4: 8.61503  Sterimol/L: 20.4708 
 
 Surface and Volume Properties
  Accessible surface: 681.978  Positive charged surface: 474.858  Negative charged surface: 207.12  Volume: 384.5
  Hydrophobic surface: 569.776  Hydrophilic surface: 112.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.