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CHEMDIV-ZINC06940840

 MMsINC code: MMs01066089
Type: Neutral
Formula: C24H25N3O
SMILES:   O=C(Nc1c2CCCCc2ccc1)N1CCC(=CC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H25N3O/c28-24(26-23-11-5-7-17-6-1-2-8-19(17)23)27-14-12-18(13-15-27)21-16-25-22-10-4-3-9-20(21)22/h3-5,7,9-12,16,25H,1-2,6,8,13-15H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -5.48896  SlogP: 5.36784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612737  Sterimol/B1: 2.25862  Sterimol/B2: 2.43839  Sterimol/B3: 5.28492
  Sterimol/B4: 7.94013  Sterimol/L: 17.9102 
 
 Surface and Volume Properties
  Accessible surface: 652.69  Positive charged surface: 440.382  Negative charged surface: 208.487  Volume: 372.625
  Hydrophobic surface: 566.157  Hydrophilic surface: 86.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.