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ENAMINE-ZINC02657939

 MMsINC code: MMs01280249
Type: Tautomer
Formula: C18H22N2O3
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNC(=O)c1ccccc1O
InChI:   InChI=1/C18H22N2O3/c1-20(2)16(13-8-10-14(23-3)11-9-13)12-19-18(22)15-6-4-5-7-17(15)21/h4-11,16,21H,12H2,1-3H3,(H,19,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -2.88523  SlogP: 2.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767867  Sterimol/B1: 2.35746  Sterimol/B2: 3.86795  Sterimol/B3: 5.48577
  Sterimol/B4: 5.95464  Sterimol/L: 18.3407 
 
 Surface and Volume Properties
  Accessible surface: 573.629  Positive charged surface: 411.229  Negative charged surface: 162.4  Volume: 310.75
  Hydrophobic surface: 486.267  Hydrophilic surface: 87.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01280248
ENAMINE-ZINC02657939