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NCID-ZINC04721814

 MMsINC code: MMs02397244
Type: Neutral
Formula: C16H32N2
SMILES:   N1(CCCCN2C(CCC2C)C)C(CCC1C)C
InChI:   InChI=1/C16H32N2/c1-13-7-8-14(2)17(13)11-5-6-12-18-15(3)9-10-16(18)4/h13-16H,5-12H2,1-4H3/t13-,14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=43.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -2.20346  SlogP: 3.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902374  Sterimol/B1: 2.04529  Sterimol/B2: 3.32932  Sterimol/B3: 5.51583
  Sterimol/B4: 5.70845  Sterimol/L: 15.3083 
 
 Surface and Volume Properties
  Accessible surface: 541.569  Positive charged surface: 429.685  Negative charged surface: 111.884  Volume: 296.875
  Hydrophobic surface: 462.794  Hydrophilic surface: 78.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02397245
NCID-ZINC04721814