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NCID-ZINC01666333

 MMsINC code: MMs02302535
Type: Neutral
Formula: C21H20N2O+2
SMILES:   OC(C[n+]1cc2c(cccc2)cc1)C[n+]1cc2c(cccc2)cc1
InChI:   InChI=1/C21H20N2O/c24-21(15-22-11-9-17-5-1-3-7-19(17)13-22)16-23-12-10-18-6-2-4-8-20(18)14-23/h1-14,21,24H,15-16H2/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.404 g/mol  logS: -3.9554  SlogP: 3.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872077  Sterimol/B1: 2.40738  Sterimol/B2: 3.34422  Sterimol/B3: 5.25693
  Sterimol/B4: 5.44112  Sterimol/L: 17.555 
 
 Surface and Volume Properties
  Accessible surface: 587.057  Positive charged surface: 375.141  Negative charged surface: 191.137  Volume: 320.625
  Hydrophobic surface: 500.651  Hydrophilic surface: 86.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02302536
NCID-ZINC01666333