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ASINEX-ZINC02900278

 MMsINC code: MMs00280621
Type: Neutral
Formula: C19H22N2O
SMILES:   O(C)c1ccc(cc1C)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O/c1-14-11-15(7-8-19(14)22-2)12-20-10-9-16-13-21-18-6-4-3-5-17(16)18/h3-8,11,13,20-21H,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.4555  SlogP: 4.08359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247509  Sterimol/B1: 2.17594  Sterimol/B2: 2.89673  Sterimol/B3: 3.47649
  Sterimol/B4: 7.23408  Sterimol/L: 18.9235 
 
 Surface and Volume Properties
  Accessible surface: 596.804  Positive charged surface: 414.502  Negative charged surface: 177.845  Volume: 310.125
  Hydrophobic surface: 524.518  Hydrophilic surface: 72.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00280622
ASINEX-ZINC02900278