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IBS-ZINC04729130

 MMsINC code: MMs01889890
Type: Ionized
Formula: C19H31N4+
SMILES:   [NH+]1(CCN(C)C)C2(C(CC3CCCCC13C#N)CCCC2)C#N
InChI:   InChI=1/C19H30N4/c1-22(2)11-12-23-18(14-20)9-5-3-7-16(18)13-17-8-4-6-10-19(17,23)15-21/h16-17H,3-13H2,1-2H3/p+1/t16-,17-,18-,19+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=86.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.485 g/mol  logS: -3.15868  SlogP: 1.74177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207167  Sterimol/B1: 3.47654  Sterimol/B2: 4.05437  Sterimol/B3: 4.59854
  Sterimol/B4: 7.85821  Sterimol/L: 12.8074 
 
 Surface and Volume Properties
  Accessible surface: 543.062  Positive charged surface: 421.38  Negative charged surface: 121.682  Volume: 343.875
  Hydrophobic surface: 462.342  Hydrophilic surface: 80.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01889888
IBS-ZINC04729130