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ASINEX-ZINC00054916

 MMsINC code: MMs00066160
Type: Neutral
Formula: C19H19NO3
SMILES:   o1cc(c2c1ccc(O)c2CN(C)C)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO3/c1-12-4-6-13(7-5-12)19(22)15-11-23-17-9-8-16(21)14(18(15)17)10-20(2)3/h4-9,11,21H,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.88644  SlogP: 4.00582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270441  Sterimol/B1: 2.8449  Sterimol/B2: 4.2876  Sterimol/B3: 5.97973
  Sterimol/B4: 6.23448  Sterimol/L: 13.5687 
 
 Surface and Volume Properties
  Accessible surface: 529.298  Positive charged surface: 344.05  Negative charged surface: 185.248  Volume: 304.625
  Hydrophobic surface: 456.079  Hydrophilic surface: 73.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00066161
ASINEX-ZINC00054916