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ASINEX-ZINC01926591

 MMsINC code: MMs00260059
Type: Neutral
Formula: C15H26N2O3
SMILES:   O=C1NCCN(CC2CCCCC2)C1CC(OCC)=O
InChI:   InChI=1/C15H26N2O3/c1-2-20-14(18)10-13-15(19)16-8-9-17(13)11-12-6-4-3-5-7-12/h12-13H,2-11H2,1H3,(H,16,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.384 g/mol  logS: -2.60151  SlogP: 1.3203  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.229553  Sterimol/B1: 2.1742  Sterimol/B2: 3.80476  Sterimol/B3: 3.92747
  Sterimol/B4: 8.83942  Sterimol/L: 12.0177 
 
 Surface and Volume Properties
  Accessible surface: 502.572  Positive charged surface: 396.542  Negative charged surface: 106.03  Volume: 285.625
  Hydrophobic surface: 401.18  Hydrophilic surface: 101.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00260060
ASINEX-ZINC01926591