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ENAMINE-ZINC02632822

 MMsINC code: MMs01263441
Type: Ionized
Formula: C16H33N3O+2
SMILES:   O=C(NCC1CCCCC1)C[NH+](C)C1CC[NH+](CC1)C
InChI:   InChI=1/C16H31N3O/c1-18-10-8-15(9-11-18)19(2)13-16(20)17-12-14-6-4-3-5-7-14/h14-15H,3-13H2,1-2H3,(H,17,20)/p+2

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Potential Energy
Epot(MMFF94)=40.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.46 g/mol  logS: -2.23686  SlogP: -1.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577634  Sterimol/B1: 2.5206  Sterimol/B2: 2.86668  Sterimol/B3: 4.35434
  Sterimol/B4: 6.31573  Sterimol/L: 17.2278 
 
 Surface and Volume Properties
  Accessible surface: 575.329  Positive charged surface: 524.415  Negative charged surface: 50.9146  Volume: 317.5
  Hydrophobic surface: 472.57  Hydrophilic surface: 102.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs01263440
ENAMINE-ZINC02632822