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PUBCHEM-ZINC05413439

 MMsINC code: MMs03261323
Type: Ionized
Formula: C23H47N3O+2
SMILES:   O=C1NCCCC[NH2+]CCC[NH+]2C(CCCCCCCCCC1)CCCC2
InChI:   InChI=1/C23H45N3O/c27-23-16-8-6-4-2-1-3-5-7-14-22-15-9-12-20-26(22)21-13-18-24-17-10-11-19-25-23/h22,24H,1-21H2,(H,25,27)/p+2/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=40.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.649 g/mol  logS: -4.46601  SlogP: 2.1883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833356  Sterimol/B1: 2.43672  Sterimol/B2: 3.3385  Sterimol/B3: 3.9162
  Sterimol/B4: 11.3209  Sterimol/L: 15.9013 
 
 Surface and Volume Properties
  Accessible surface: 686.452  Positive charged surface: 615.379  Negative charged surface: 71.0721  Volume: 442.5
  Hydrophobic surface: 605.72  Hydrophilic surface: 80.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03261322
PUBCHEM-ZINC05413439