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IBS-ZINC04729131

 MMsINC code: MMs01889892
Type: Tautomer
Formula: C19H30N4
SMILES:   N(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/t16-,17-,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=145.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.477 g/mol  logS: -3.18307  SlogP: 3.15887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188304  Sterimol/B1: 3.17993  Sterimol/B2: 4.16043  Sterimol/B3: 4.85734
  Sterimol/B4: 8.23968  Sterimol/L: 12.7344 
 
 Surface and Volume Properties
  Accessible surface: 533.648  Positive charged surface: 404.644  Negative charged surface: 129.004  Volume: 328
  Hydrophobic surface: 455.82  Hydrophilic surface: 77.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01889891
IBS-ZINC04729131