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PUBCHEM-ZINC06494135

 MMsINC code: MMs03767020
Type: Ionized
Formula: C13H16N+
SMILES:   [NH3+]C(Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C13H15N/c1-10(14)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,10H,9,14H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.278 g/mol  logS: -3.29197  SlogP: 2.01267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108933  Sterimol/B1: 3.04794  Sterimol/B2: 3.55314  Sterimol/B3: 4.4294
  Sterimol/B4: 5.66131  Sterimol/L: 11.7437 
 
 Surface and Volume Properties
  Accessible surface: 409.582  Positive charged surface: 264.734  Negative charged surface: 137.927  Volume: 208.125
  Hydrophobic surface: 340.327  Hydrophilic surface: 69.255
 
 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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Parent related molecule:


MMs03767019
PUBCHEM-ZINC06494135