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CHEMSTAR-ZINC01837472

 MMsINC code: MMs01079318
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1cc(c2cc(ccc12)C)CCCN
InChI:   InChI=1/C12H16N2/c1-9-4-5-12-11(7-9)10(8-14-12)3-2-6-13/h4-5,7-8,14H,2-3,6,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.07686  SlogP: 2.36759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654867  Sterimol/B1: 1.99588  Sterimol/B2: 2.90514  Sterimol/B3: 3.21923
  Sterimol/B4: 7.42495  Sterimol/L: 12.6262 
 
 Surface and Volume Properties
  Accessible surface: 432.134  Positive charged surface: 301.925  Negative charged surface: 125.712  Volume: 207.5
  Hydrophobic surface: 317.709  Hydrophilic surface: 114.425
 
 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:


MMs01079317
CHEMSTAR-ZINC01837472