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CHEMBLOCK-ZINC04594547

 MMsINC code: MMs00560650
Type: Neutral
Formula: C19H36N2
SMILES:   N1C(CC(NCCC2CC=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/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=52.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.511 g/mol  logS: -3.66998  SlogP: 4.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751959  Sterimol/B1: 3.47966  Sterimol/B2: 3.66259  Sterimol/B3: 4.13236
  Sterimol/B4: 5.2106  Sterimol/L: 16.5515 
 
 Surface and Volume Properties
  Accessible surface: 595.481  Positive charged surface: 437.128  Negative charged surface: 158.352  Volume: 341.875
  Hydrophobic surface: 452.682  Hydrophilic surface: 142.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00560651
CHEMBLOCK-ZINC04594547