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IBS-ZINC02267724

 MMsINC code: MMs01819298
Type: Ionized
Formula: C19H31N4+
SMILES:   [NH+](CCN1C2(C(CC3CCCCC13C#N)CCCC2)C#N)(C)C
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)=83.9213 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: 0.190534  Sterimol/B1: 4.44363  Sterimol/B2: 5.12115  Sterimol/B3: 5.44094
  Sterimol/B4: 6.21474  Sterimol/L: 12.8094 
 
 Surface and Volume Properties
  Accessible surface: 546.406  Positive charged surface: 419.225  Negative charged surface: 127.18  Volume: 342.875
  Hydrophobic surface: 405.184  Hydrophilic surface: 141.222
 
 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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MMs01819296
IBS-ZINC02267724