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NCID-ZINC01669614

 MMsINC code: MMs02305681
Type: Neutral
Formula: C21H20N2O+2
SMILES:   OC(C[n+]1c2c(cccc2)ccc1)C[n+]1c2c(cccc2)ccc1
InChI:   InChI=1/C21H20N2O/c24-19(15-22-13-5-9-17-7-1-3-11-20(17)22)16-23-14-6-10-18-8-2-4-12-21(18)23/h1-14,19,24H,15-16H2/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.404 g/mol  logS: -3.893  SlogP: 3.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897442  Sterimol/B1: 2.375  Sterimol/B2: 3.5298  Sterimol/B3: 4.51471
  Sterimol/B4: 6.92628  Sterimol/L: 14.8742 
 
 Surface and Volume Properties
  Accessible surface: 552.387  Positive charged surface: 337.589  Negative charged surface: 204.608  Volume: 319.875
  Hydrophobic surface: 486.422  Hydrophilic surface: 65.965
 
 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


MMs02305682
NCID-ZINC01669614