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CHEMDIV-ZINC02714261

MMsINC code: MMs00885326

Type: Neutral
Formula: C23H24N4
SMILES:   n1cnc2n(cc(c2c1NCCCC)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H24N4/c1-3-4-13-24-22-21-20(18-10-6-5-7-11-18)15-27(23(21)26-16-25-22)19-12-8-9-17(2)14-19/h5-12,14-16H,3-4,13H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -7.58479  SlogP: 5.60792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478595  Sterimol/B1: 3.63609  Sterimol/B2: 3.65956  Sterimol/B3: 5.0555
  Sterimol/B4: 7.01553  Sterimol/L: 18.8987 
 
 Surface and Volume Properties
  Accessible surface: 658.192  Positive charged surface: 437.721  Negative charged surface: 215.336  Volume: 372
  Hydrophobic surface: 565.587  Hydrophilic surface: 92.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.