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ASINEX-ZINC04612808

 MMsINC code: MMs00356172
Type: Tautomer
Formula: C15H30N2
SMILES:   N(CCCNCC1C(CC(=CC1C)C)C)(C)C
InChI:   InChI=1/C15H30N2/c1-12-9-13(2)15(14(3)10-12)11-16-7-6-8-17(4)5/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=46.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -1.82803  SlogP: 2.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628486  Sterimol/B1: 2.1445  Sterimol/B2: 3.39134  Sterimol/B3: 5.06788
  Sterimol/B4: 5.08355  Sterimol/L: 16.9539 
 
 Surface and Volume Properties
  Accessible surface: 533.472  Positive charged surface: 453.168  Negative charged surface: 80.3046  Volume: 285.125
  Hydrophobic surface: 472.895  Hydrophilic surface: 60.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00356171
ASINEX-ZINC04612808