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ENAMINE-ZINC05211218

 MMsINC code: MMs01597624
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)N1CC(CCC1)C
InChI:   InChI=1/C20H25N3O3/c1-14-8-7-11-22(12-14)18(24)13-26-20(25)19-15(2)21-23(16(19)3)17-9-5-4-6-10-17/h4-6,9-10,14H,7-8,11-13H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=87.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.5698  SlogP: 2.90444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691992  Sterimol/B1: 2.31899  Sterimol/B2: 4.17993  Sterimol/B3: 4.21319
  Sterimol/B4: 6.99679  Sterimol/L: 19.6906 
 
 Surface and Volume Properties
  Accessible surface: 658.028  Positive charged surface: 419.6  Negative charged surface: 238.428  Volume: 353.75
  Hydrophobic surface: 551.672  Hydrophilic surface: 106.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.