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CHEMDIV-ZINC00271509

 MMsINC code: MMs00849007
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH+]1(C2CC(n3cccc3)CC1CC2)C
InChI:   InChI=1/C12H18N2/c1-13-10-4-5-11(13)9-12(8-10)14-6-2-3-7-14/h2-3,6-7,10-12H,4-5,8-9H2,1H3/p+1/t10-,11+,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -0.70037  SlogP: 0.9642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215117  Sterimol/B1: 3.68223  Sterimol/B2: 3.811  Sterimol/B3: 3.8669
  Sterimol/B4: 4.15361  Sterimol/L: 12.0352 
 
 Surface and Volume Properties
  Accessible surface: 394.708  Positive charged surface: 295.745  Negative charged surface: 98.963  Volume: 212.875
  Hydrophobic surface: 336.594  Hydrophilic surface: 58.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00849008
CHEMDIV-ZINC00271509