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CHEMDIV-ZINC06725050

MMsINC code: MMs01002136

Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O2/c1-17-6-9-20(10-7-17)29-16-24(28)25-19-8-11-22-21(15-19)18(2)14-23(26-22)27-12-4-3-5-13-27/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=137.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.96089  SlogP: 4.85944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154598  Sterimol/B1: 3.18682  Sterimol/B2: 3.44488  Sterimol/B3: 3.98572
  Sterimol/B4: 5.53312  Sterimol/L: 23.1523 
 
 Surface and Volume Properties
  Accessible surface: 716.526  Positive charged surface: 480.008  Negative charged surface: 231.504  Volume: 391.25
  Hydrophobic surface: 635.214  Hydrophilic surface: 81.312
 
 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.