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IBS-ZINC04025882

 MMsINC code: MMs01874821
Type: Ionized
Formula: C21H39N2O+
SMILES:   O=C(N(CC1CC=C(CC1C)CCC=C(C)C)CCC[NH+](C)C)C
InChI:   InChI=1/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1/t18-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.556 g/mol  logS: -3.44928  SlogP: 3.0884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788611  Sterimol/B1: 2.00006  Sterimol/B2: 2.80311  Sterimol/B3: 7.04817
  Sterimol/B4: 7.43411  Sterimol/L: 20.4888 
 
 Surface and Volume Properties
  Accessible surface: 702.827  Positive charged surface: 554.871  Negative charged surface: 147.956  Volume: 396.25
  Hydrophobic surface: 571.099  Hydrophilic surface: 131.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01874820
IBS-ZINC04025882