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IBS-ZINC04025879

 MMsINC code: MMs01874815
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-/m1/s1

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Potential Energy
Epot(MMFF94)=33.7887 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: 0.0480077  Sterimol/B1: 2.11392  Sterimol/B2: 3.779  Sterimol/B3: 5.73802
  Sterimol/B4: 6.68023  Sterimol/L: 21.0558 
 
 Surface and Volume Properties
  Accessible surface: 696.099  Positive charged surface: 550.675  Negative charged surface: 145.424  Volume: 390.625
  Hydrophobic surface: 568.825  Hydrophilic surface: 127.274
 
 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:


MMs01874814
IBS-ZINC04025879