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PUBCHEM-ZINC00327116

 MMsINC code: MMs02655390
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1CN(C(=O)c1ccccc1C)CC(=O)Nc1nocc1
InChI:   InChI=1/C18H21N3O4/c1-13-5-2-3-7-15(13)18(23)21(11-14-6-4-9-24-14)12-17(22)19-16-8-10-25-20-16/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3,(H,19,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=99.9317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.548  SlogP: 2.24292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190323  Sterimol/B1: 2.06909  Sterimol/B2: 3.29579  Sterimol/B3: 6.70511
  Sterimol/B4: 7.97598  Sterimol/L: 14.7002 
 
 Surface and Volume Properties
  Accessible surface: 584.986  Positive charged surface: 363.2  Negative charged surface: 221.786  Volume: 324.25
  Hydrophobic surface: 479.941  Hydrophilic surface: 105.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.