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NIH-ZINC04388675

 MMsINC code: MMs02535075
Type: Ionized
Formula: C10H19N2O+
SMILES:   O=C(NC1CC2[NH2+]C(C1)CCC2)C
InChI:   InChI=1/C10H18N2O/c1-7(13)11-10-5-8-3-2-4-9(6-10)12-8/h8-10,12H,2-6H2,1H3,(H,11,13)/p+1/t8-,9+,10-

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Potential Energy
Epot(MMFF94)=8.84857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -0.81955  SlogP: -0.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20698  Sterimol/B1: 3.26012  Sterimol/B2: 3.74818  Sterimol/B3: 3.91677
  Sterimol/B4: 3.93044  Sterimol/L: 11.5278 
 
 Surface and Volume Properties
  Accessible surface: 392.374  Positive charged surface: 312.483  Negative charged surface: 79.8906  Volume: 192.75
  Hydrophobic surface: 307.645  Hydrophilic surface: 84.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02535074
NIH-ZINC04388675