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CHEMDIV-ZINC05152306

 MMsINC code: MMs00993367
Type: Ionized
Formula: C17H32N3O+
SMILES:   O=C(NC1CCCCC1)N1CCC([NH+]2CCCCC2)CC1
InChI:   InChI=1/C17H31N3O/c21-17(18-15-7-3-1-4-8-15)20-13-9-16(10-14-20)19-11-5-2-6-12-19/h15-16H,1-14H2,(H,18,21)/p+1

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Potential Energy
Epot(MMFF94)=-9.05548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.463 g/mol  logS: -2.14951  SlogP: 1.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630165  Sterimol/B1: 3.30965  Sterimol/B2: 3.46378  Sterimol/B3: 4.05516
  Sterimol/B4: 5.71292  Sterimol/L: 17.3405 
 
 Surface and Volume Properties
  Accessible surface: 581.423  Positive charged surface: 497.802  Negative charged surface: 83.6202  Volume: 319.5
  Hydrophobic surface: 530.68  Hydrophilic surface: 50.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs00993366
CHEMDIV-ZINC05152306