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ANALYTICONDISCOVERY-ZINC05433988

 MMsINC code: MMs00037885
Type: Ionized
Formula: C20H39N4O2+
SMILES:   O=C(NCC[NH+](C)C)CC1CCN(CC1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H38N4O2/c1-4-16-15-24(20(26)22-18-8-6-5-7-9-18)12-10-17(16)14-19(25)21-11-13-23(2)3/h16-18H,4-15H2,1-3H3,(H,21,25)(H,22,26)/p+1/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=8.54808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -2.24317  SlogP: 1.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460807  Sterimol/B1: 2.32346  Sterimol/B2: 3.29035  Sterimol/B3: 4.92271
  Sterimol/B4: 8.99858  Sterimol/L: 20.9028 
 
 Surface and Volume Properties
  Accessible surface: 709.174  Positive charged surface: 617.231  Negative charged surface: 91.9438  Volume: 399.375
  Hydrophobic surface: 560.907  Hydrophilic surface: 148.267
 
 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:


MMs00037884
ANALYTICONDISCOVERY-ZINC05433988