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NCID-ZINC01612418

 MMsINC code: MMs02262802
Type: Tautomer
Formula: C14H16N2
SMILES:   [nH]1c2CC3N(C(CC3)c2c2c1cccc2)C
InChI:   InChI=1/C14H16N2/c1-16-9-6-7-13(16)14-10-4-2-3-5-11(10)15-12(14)8-9/h2-5,9,13,15H,6-8H2,1H3/t9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -2.4354  SlogP: 2.95477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211479  Sterimol/B1: 2.28912  Sterimol/B2: 3.67617  Sterimol/B3: 4.47603
  Sterimol/B4: 5.81847  Sterimol/L: 11.9138 
 
 Surface and Volume Properties
  Accessible surface: 413.049  Positive charged surface: 300.681  Negative charged surface: 109.808  Volume: 218.5
  Hydrophobic surface: 378.751  Hydrophilic surface: 34.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02262801
NCID-ZINC01612418