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CHEMBLOCK-ZINC04594547

 MMsINC code: MMs00560651
Type: Tautomer
Formula: C19H38N2+2
SMILES:   [NH2+]1C(CC([NH2+]CCC2CC=C(C)C2(C)C)CC1(C)C)(C)C
InChI:   InChI=1/C19H36N2/c1-14-8-9-15(19(14,6)7)10-11-20-16-12-17(2,3)21-18(4,5)13-16/h8,15-16,20-21H,9-13H2,1-7H3/p+2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.527 g/mol  logS: -3.6212  SlogP: 2.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942693  Sterimol/B1: 3.16316  Sterimol/B2: 3.81935  Sterimol/B3: 4.26351
  Sterimol/B4: 6.50128  Sterimol/L: 16.2115 
 
 Surface and Volume Properties
  Accessible surface: 600.341  Positive charged surface: 463.797  Negative charged surface: 136.545  Volume: 353.5
  Hydrophobic surface: 458.627  Hydrophilic surface: 141.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00560650
CHEMBLOCK-ZINC04594547