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ASINEX-ZINC04576107

 MMsINC code: MMs00353229
Type: Ionized
Formula: C19H35N2O+
SMILES:   O=C(N1CC(CCC1)C)C1CC[NH+](CC1)CC1CCCCC1
InChI:   InChI=1/C19H34N2O/c1-16-6-5-11-21(14-16)19(22)18-9-12-20(13-10-18)15-17-7-3-2-4-8-17/h16-18H,2-15H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=21.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.502 g/mol  logS: -2.96977  SlogP: 2.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748629  Sterimol/B1: 2.03607  Sterimol/B2: 3.91548  Sterimol/B3: 4.15025
  Sterimol/B4: 7.08476  Sterimol/L: 17.4593 
 
 Surface and Volume Properties
  Accessible surface: 605.777  Positive charged surface: 511.199  Negative charged surface: 94.5783  Volume: 342.25
  Hydrophobic surface: 542.025  Hydrophilic surface: 63.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00353228
ASINEX-ZINC04576107