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ASINEX-ZINC01926591

 MMsINC code: MMs00260060
Type: Ionized
Formula: C15H27N2O3+
SMILES:   O=C1NCC[NH+](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)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.392 g/mol  logS: -2.57712  SlogP: -0.0968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212644  Sterimol/B1: 2.16392  Sterimol/B2: 3.75332  Sterimol/B3: 4.10643
  Sterimol/B4: 9.40816  Sterimol/L: 12.7408 
 
 Surface and Volume Properties
  Accessible surface: 537.504  Positive charged surface: 431.898  Negative charged surface: 105.606  Volume: 294.375
  Hydrophobic surface: 425.78  Hydrophilic surface: 111.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00260059
ASINEX-ZINC01926591