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PUBCHEM-ZINC05413437

 MMsINC code: MMs03261320
Type: Ionized
Formula: C23H47N3O+2
SMILES:   O=C1N(CCC[NH+]2C(CCCCCCCCCC1)CCCC2)CCCC[NH3+]
InChI:   InChI=1/C23H45N3O/c24-17-10-12-19-26-21-13-20-25-18-11-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2/p+2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=42.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.649 g/mol  logS: -4.28444  SlogP: 2.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235297  Sterimol/B1: 2.5451  Sterimol/B2: 3.28354  Sterimol/B3: 6.33415
  Sterimol/B4: 10.1376  Sterimol/L: 14.7109 
 
 Surface and Volume Properties
  Accessible surface: 671.853  Positive charged surface: 586.188  Negative charged surface: 85.6648  Volume: 438.5
  Hydrophobic surface: 552.188  Hydrophilic surface: 119.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs03261319
PUBCHEM-ZINC05413437