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PUBCHEM-ZINC01226556

 MMsINC code: MMs02790475
Type: Ionized
Formula: C13H25N2+
SMILES:   [NH+](CC1C2CC(C1)C=C2)(CCN(C)C)C
InChI:   InChI=1/C13H24N2/c1-14(2)6-7-15(3)10-13-9-11-4-5-12(13)8-11/h4-5,11-13H,6-10H2,1-3H3/p+1/t11-,12+,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.357 g/mol  logS: -0.78516  SlogP: 0.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876401  Sterimol/B1: 3.11512  Sterimol/B2: 3.86513  Sterimol/B3: 3.87952
  Sterimol/B4: 4.14096  Sterimol/L: 14.5357 
 
 Surface and Volume Properties
  Accessible surface: 476.54  Positive charged surface: 422.583  Negative charged surface: 53.9567  Volume: 245.625
  Hydrophobic surface: 412.993  Hydrophilic surface: 63.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02790474
PUBCHEM-ZINC01226556