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ACROSORGANICS-ZINC00066085

 MMsINC code: MMs00003669
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1cc(c2cc(ccc12)C)CCN
InChI:   InChI=1/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -1.87509  SlogP: 1.97749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611356  Sterimol/B1: 2.1483  Sterimol/B2: 2.77398  Sterimol/B3: 2.79173
  Sterimol/B4: 7.07314  Sterimol/L: 11.5498 
 
 Surface and Volume Properties
  Accessible surface: 400  Positive charged surface: 272.718  Negative charged surface: 122.784  Volume: 186.875
  Hydrophobic surface: 284.987  Hydrophilic surface: 115.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00003668
ACROSORGANICS-ZINC00066085