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IBS-ZINC05483208

 MMsINC code: MMs01952444
Type: Neutral
Formula: C19H21N3O
SMILES:   o1c(nnc1CN(Cc1ccccc1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O/c1-3-22(13-16-7-5-4-6-8-16)14-18-20-21-19(23-18)17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -5.62421  SlogP: 4.59992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555838  Sterimol/B1: 2.16582  Sterimol/B2: 2.89687  Sterimol/B3: 4.2342
  Sterimol/B4: 8.22821  Sterimol/L: 17.3943 
 
 Surface and Volume Properties
  Accessible surface: 589.222  Positive charged surface: 356.664  Negative charged surface: 232.558  Volume: 317.75
  Hydrophobic surface: 499.056  Hydrophilic surface: 90.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01952445
IBS-ZINC05483208