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PUBCHEM-ZINC06385005

 MMsINC code: MMs03699277
Type: Neutral
Formula: C17H29N
SMILES:   N1(CCCCC1C12CC3CC(C1)CC(C2)C3)CC
InChI:   InChI=1/C17H29N/c1-2-18-6-4-3-5-16(18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-16H,2-12H2,1H3/t13-,14+,15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=97.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.426 g/mol  logS: -4.28751  SlogP: 4.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197032  Sterimol/B1: 2.47177  Sterimol/B2: 3.71132  Sterimol/B3: 3.97267
  Sterimol/B4: 7.49091  Sterimol/L: 12.0499 
 
 Surface and Volume Properties
  Accessible surface: 451.792  Positive charged surface: 371.797  Negative charged surface: 79.9944  Volume: 269.75
  Hydrophobic surface: 430.472  Hydrophilic surface: 21.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03699278
PUBCHEM-ZINC06385005