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CHEMDIV-ZINC00114060

 MMsINC code: MMs00833501
Type: Tautomer
Formula: C14H16N2
SMILES:   [nH]1c2c(CCN(C2)CC=C)c2c1cccc2
InChI:   InChI=1/C14H16N2/c1-2-8-16-9-7-12-11-5-3-4-6-13(11)15-14(12)10-16/h2-6,15H,1,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -2.37925  SlogP: 2.97837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545998  Sterimol/B1: 2.097  Sterimol/B2: 3.42011  Sterimol/B3: 4.33201
  Sterimol/B4: 4.82096  Sterimol/L: 14.3422 
 
 Surface and Volume Properties
  Accessible surface: 447.186  Positive charged surface: 294.388  Negative charged surface: 147.065  Volume: 225.375
  Hydrophobic surface: 351.014  Hydrophilic surface: 96.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00833500
CHEMDIV-ZINC00114060