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CHEMDIV-ZINC04910361

 MMsINC code: MMs00964301
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(NC1CCCCC1)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C24H27N3O/c1-2-17-10-6-8-14-21(17)26-23-16-20(19-13-7-9-15-22(19)27-23)24(28)25-18-11-4-3-5-12-18/h6-10,13-16,18H,2-5,11-12H2,1H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -6.19796  SlogP: 5.60327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383949  Sterimol/B1: 2.37223  Sterimol/B2: 3.35151  Sterimol/B3: 3.62472
  Sterimol/B4: 11.3564  Sterimol/L: 18.2535 
 
 Surface and Volume Properties
  Accessible surface: 678.695  Positive charged surface: 443.352  Negative charged surface: 230.228  Volume: 381.875
  Hydrophobic surface: 607.065  Hydrophilic surface: 71.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.