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CHEMDIV-ZINC02941051

 MMsINC code: MMs00895493
Type: Ionized
Formula: C20H36N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CCC(CC1)C)C1CCCCC1
InChI:   InChI=1/C20H35N3O2/c1-16-8-12-22(13-9-16)11-5-10-21-20(25)17-14-19(24)23(15-17)18-6-3-2-4-7-18/h16-18H,2-15H2,1H3,(H,21,25)/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=6.55864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -2.43271  SlogP: 0.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332792  Sterimol/B1: 2.4314  Sterimol/B2: 3.69628  Sterimol/B3: 3.83916
  Sterimol/B4: 7.78006  Sterimol/L: 20.4425 
 
 Surface and Volume Properties
  Accessible surface: 678.614  Positive charged surface: 561.694  Negative charged surface: 116.92  Volume: 376.75
  Hydrophobic surface: 559.982  Hydrophilic surface: 118.632
 
 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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MMs00895492
CHEMDIV-ZINC02941051