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IFLAB-ZINC03866611

 MMsINC code: MMs02006027
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH+]=1CCCC=1Nc1cc(ccc1)C
InChI:   InChI=1/C11H14N2/c1-9-4-2-5-10(8-9)13-11-6-3-7-12-11/h2,4-5,8H,3,6-7H2,1H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -2.3638  SlogP: 0.67982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505985  Sterimol/B1: 2.26283  Sterimol/B2: 2.83757  Sterimol/B3: 3.11643
  Sterimol/B4: 6.42977  Sterimol/L: 12.3367 
 
 Surface and Volume Properties
  Accessible surface: 404.579  Positive charged surface: 297.033  Negative charged surface: 107.546  Volume: 192.125
  Hydrophobic surface: 349.639  Hydrophilic surface: 54.94
 
 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


MMs02006028
IFLAB-ZINC03866611