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IBS-ZINC00501786

 MMsINC code: MMs01741612
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1c(C)c(C)c(C)c1\C=C\1/N=CC(C)=C/1C
InChI:   InChI=1/C14H18N2/c1-8-7-15-13(9(8)2)6-14-11(4)10(3)12(5)16-14/h6-7,16H,1-5H3/b13-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -1.97616  SlogP: 3.70166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199231  Sterimol/B1: 2.51193  Sterimol/B2: 2.51785  Sterimol/B3: 4.09485
  Sterimol/B4: 5.09606  Sterimol/L: 13.6999 
 
 Surface and Volume Properties
  Accessible surface: 473.579  Positive charged surface: 314.097  Negative charged surface: 159.482  Volume: 239.375
  Hydrophobic surface: 427.26  Hydrophilic surface: 46.319
 
 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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Ions/Tautomers related molecules: no related molecules available.