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PUBCHEM-ZINC01459229

 MMsINC code: MMs02808312
Type: Neutral
Formula: C23H24N4O
SMILES:   O=C(N1CCC(Nc2ncccn2)CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H24N4O/c28-22(21(18-8-3-1-4-9-18)19-10-5-2-6-11-19)27-16-12-20(13-17-27)26-23-24-14-7-15-25-23/h1-11,14-15,20-21H,12-13,16-17H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -4.77673  SlogP: 3.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102972  Sterimol/B1: 2.5396  Sterimol/B2: 3.70579  Sterimol/B3: 4.60774
  Sterimol/B4: 8.24403  Sterimol/L: 18.2898 
 
 Surface and Volume Properties
  Accessible surface: 652.323  Positive charged surface: 445.861  Negative charged surface: 206.462  Volume: 373.625
  Hydrophobic surface: 584.297  Hydrophilic surface: 68.026
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.