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ENAMINE-ZINC03282094

 MMsINC code: MMs01348528
Type: Tautomer
Formula: C19H22N2O3
SMILES:   O1c2c(OCC1CNC(C(=O)NCc1ccccc1)C)cccc2
InChI:   InChI=1/C19H22N2O3/c1-14(19(22)21-11-15-7-3-2-4-8-15)20-12-16-13-23-17-9-5-6-10-18(17)24-16/h2-10,14,16,20H,11-13H2,1H3,(H,21,22)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -3.6691  SlogP: 2.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362491  Sterimol/B1: 2.31118  Sterimol/B2: 2.74632  Sterimol/B3: 4.66631
  Sterimol/B4: 7.31556  Sterimol/L: 20.0289 
 
 Surface and Volume Properties
  Accessible surface: 626.49  Positive charged surface: 400.571  Negative charged surface: 225.918  Volume: 324.5
  Hydrophobic surface: 538.521  Hydrophilic surface: 87.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01348527
ENAMINE-ZINC03282094