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PUBCHEM-ZINC01125104

 MMsINC code: MMs02775252
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1c(nnc1-c1ccc(cc1)C)-c1cc(NC(=O)CCC2CCCCC2)ccc1
InChI:   InChI=1/C24H27N3O2/c1-17-10-13-19(14-11-17)23-26-27-24(29-23)20-8-5-9-21(16-20)25-22(28)15-12-18-6-3-2-4-7-18/h5,8-11,13-14,16,18H,2-4,6-7,12,15H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=84.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -9.91199  SlogP: 6.01102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185533  Sterimol/B1: 3.0342  Sterimol/B2: 3.71753  Sterimol/B3: 3.8622
  Sterimol/B4: 8.85182  Sterimol/L: 22.4531 
 
 Surface and Volume Properties
  Accessible surface: 727.324  Positive charged surface: 469.83  Negative charged surface: 257.494  Volume: 390.75
  Hydrophobic surface: 621.354  Hydrophilic surface: 105.97
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.