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IBS-ZINC02273772

 MMsINC code: MMs01821129
Type: Neutral
Formula: C17H32N2
SMILES:   N(CCCN(C)C)C1CCCCC1C=1CCCCC=1
InChI:   InChI=1/C17H32N2/c1-19(2)14-8-13-18-17-12-7-6-11-16(17)15-9-4-3-5-10-15/h9,16-18H,3-8,10-14H2,1-2H3/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=31.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -2.56842  SlogP: 3.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987226  Sterimol/B1: 3.44116  Sterimol/B2: 4.09245  Sterimol/B3: 5.1414
  Sterimol/B4: 6.86441  Sterimol/L: 14.7033 
 
 Surface and Volume Properties
  Accessible surface: 558.025  Positive charged surface: 487.118  Negative charged surface: 70.9069  Volume: 306.125
  Hydrophobic surface: 536.604  Hydrophilic surface: 21.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01821130
IBS-ZINC02273772