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ANALYTICONDISCOVERY-ZINC05434166

 MMsINC code: MMs00038059
Type: Ionized
Formula: C19H37N4O2+
SMILES:   O=C(NCC[NH+]1CCCC1)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C19H36N4O2/c1-4-16-14-23(19(25)21-15(2)3)11-7-17(16)13-18(24)20-8-12-22-9-5-6-10-22/h15-17H,4-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=8.1373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -1.97883  SlogP: 0.6375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452934  Sterimol/B1: 2.12983  Sterimol/B2: 3.74596  Sterimol/B3: 3.82177
  Sterimol/B4: 8.62211  Sterimol/L: 20.1117 
 
 Surface and Volume Properties
  Accessible surface: 691.88  Positive charged surface: 574.737  Negative charged surface: 117.143  Volume: 382.25
  Hydrophobic surface: 538.03  Hydrophilic surface: 153.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00038058
ANALYTICONDISCOVERY-ZINC05434166