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FDA-ZINC00403011

 MMsINC code: MMs01725139
Type: Neutral
Formula: C19H24N2O3
SMILES:   Oc1ccc(cc1C(=O)N)C(O)CNC(CCc1ccccc1)C
InChI:   InChI=1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.17136  SlogP: 2.23087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620422  Sterimol/B1: 1.969  Sterimol/B2: 3.04588  Sterimol/B3: 4.66251
  Sterimol/B4: 8.97512  Sterimol/L: 18.1785 
 
 Surface and Volume Properties
  Accessible surface: 616.775  Positive charged surface: 388.961  Negative charged surface: 227.813  Volume: 329.75
  Hydrophobic surface: 408.821  Hydrophilic surface: 207.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs01725140
FDA-ZINC00403011