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NCID-ZINC05327776

 MMsINC code: MMs02451133
Type: Neutral
Formula: C13H24N+
SMILES:   [NH3+]C(CC12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C13H23N/c1-9(14)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h9-12H,2-8,14H2,1H3/p+1/t9-,10-,11+,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=36.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -4.44456  SlogP: 2.2233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236682  Sterimol/B1: 2.92366  Sterimol/B2: 3.66303  Sterimol/B3: 4.10457
  Sterimol/B4: 4.94677  Sterimol/L: 11.3875 
 
 Surface and Volume Properties
  Accessible surface: 403.196  Positive charged surface: 348.089  Negative charged surface: 55.1073  Volume: 221.25
  Hydrophobic surface: 331.705  Hydrophilic surface: 71.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02451134
NCID-ZINC05327776