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ASINEX-ZINC04886396

 MMsINC code: MMs00394321
Type: Neutral
Formula: C19H21FN2O2
SMILES:   Fc1ccccc1C(=O)NC1CC2N(C(C1)CC2)Cc1occc1
InChI:   InChI=1/C19H21FN2O2/c20-18-6-2-1-5-17(18)19(23)21-13-10-14-7-8-15(11-13)22(14)12-16-4-3-9-24-16/h1-6,9,13-15H,7-8,10-12H2,(H,21,23)/t13-,14+,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -4.34811  SlogP: 3.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944254  Sterimol/B1: 2.48459  Sterimol/B2: 3.80325  Sterimol/B3: 4.19138
  Sterimol/B4: 6.21852  Sterimol/L: 17.2983 
 
 Surface and Volume Properties
  Accessible surface: 554.053  Positive charged surface: 323.598  Negative charged surface: 230.455  Volume: 310.375
  Hydrophobic surface: 512.518  Hydrophilic surface: 41.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394322
ASINEX-ZINC04886396