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NCID-ZINC05464315

 MMsINC code: MMs02464660
Type: Neutral
Formula: C13H19N2+
SMILES:   [nH+]1cc[nH]c1C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H18N2/c1-2-15-12(14-1)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11H,3-8H2,(H,14,15)/p+1/t9-,10+,11-,13-

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Potential Energy
Epot(MMFF94)=33.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -3.34751  SlogP: 2.2966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241536  Sterimol/B1: 3.29133  Sterimol/B2: 3.64902  Sterimol/B3: 3.65006
  Sterimol/B4: 4.64847  Sterimol/L: 11.1154 
 
 Surface and Volume Properties
  Accessible surface: 397.586  Positive charged surface: 358.254  Negative charged surface: 39.3326  Volume: 214.625
  Hydrophobic surface: 305.783  Hydrophilic surface: 91.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs02464661
NCID-ZINC05464315