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PUBCHEM-ZINC06071395

 MMsINC code: MMs03524235
Type: Ionized
Formula: C14H21N2+
SMILES:   [NH+](CC(C)c1[nH]c2c(cc(cc2)C)c1)(C)C
InChI:   InChI=1/C14H20N2/c1-10-5-6-13-12(7-10)8-14(15-13)11(2)9-16(3)4/h5-8,11,15H,9H2,1-4H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.41192  SlogP: 1.72432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892447  Sterimol/B1: 2.79268  Sterimol/B2: 3.51934  Sterimol/B3: 4.45541
  Sterimol/B4: 5.0969  Sterimol/L: 15.1515 
 
 Surface and Volume Properties
  Accessible surface: 488.347  Positive charged surface: 362.449  Negative charged surface: 119.625  Volume: 247.125
  Hydrophobic surface: 408.449  Hydrophilic surface: 79.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03524234
PUBCHEM-ZINC06071395