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CHEMDIV-ZINC04101778

 MMsINC code: MMs00926376
Type: Ionized
Formula: C23H42N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)N1CCC([NH+]2CCCCC2)CC1)C1CCC(CC1)C
InChI:   InChI=1/C23H41N3O2/c1-17(2)21(24-22(27)19-9-7-18(3)8-10-19)23(28)26-15-11-20(12-16-26)25-13-5-4-6-14-25/h17-21H,4-16H2,1-3H3,(H,24,27)/p+1/t18-,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.608 g/mol  logS: -4.11021  SlogP: 2.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06175  Sterimol/B1: 2.86462  Sterimol/B2: 3.83857  Sterimol/B3: 4.24778
  Sterimol/B4: 6.19771  Sterimol/L: 20.5532 
 
 Surface and Volume Properties
  Accessible surface: 700.167  Positive charged surface: 568.724  Negative charged surface: 131.443  Volume: 427.875
  Hydrophobic surface: 589.432  Hydrophilic surface: 110.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00926375
CHEMDIV-ZINC04101778