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PUBCHEM-ZINC04008112

 MMsINC code: MMs03086953
Type: Neutral
Formula: C20H18N2
SMILES:   n1c/2c(CCC\C\2=C\c2ccccc2N)cc2c1cccc2
InChI:   InChI=1/C20H18N2/c21-18-10-3-1-6-14(18)12-16-8-5-9-17-13-15-7-2-4-11-19(15)22-20(16)17/h1-4,6-7,10-13H,5,8-9,21H2/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.378 g/mol  logS: -4.6851  SlogP: 4.69387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054411  Sterimol/B1: 3.15319  Sterimol/B2: 3.562  Sterimol/B3: 3.59212
  Sterimol/B4: 6.32843  Sterimol/L: 16.231 
 
 Surface and Volume Properties
  Accessible surface: 532.463  Positive charged surface: 328.367  Negative charged surface: 198.689  Volume: 292.25
  Hydrophobic surface: 461.273  Hydrophilic surface: 71.19
 
 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


MMs03086954
PUBCHEM-ZINC04008112