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ASINEX-ZINC02707601

 MMsINC code: MMs00276691
Type: Neutral
Formula: C18H20N2O
SMILES:   OC(CNCc1ccccc1)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C18H20N2O/c21-17(13-19-12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-18(16)20/h1-11,17,19,21H,12-14H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -2.90109  SlogP: 3.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065858  Sterimol/B1: 2.097  Sterimol/B2: 3.96506  Sterimol/B3: 4.72119
  Sterimol/B4: 5.44402  Sterimol/L: 16.7499 
 
 Surface and Volume Properties
  Accessible surface: 563.905  Positive charged surface: 338.99  Negative charged surface: 218.487  Volume: 292.625
  Hydrophobic surface: 497.207  Hydrophilic surface: 66.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00276692
ASINEX-ZINC02707601