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PUBCHEM-ZINC02980795

 MMsINC code: MMs02973088
Type: Neutral
Formula: C19H24N2O3
SMILES:   O(CCC)c1cc(cc(OCCC)c1)C(=O)NCc1cccnc1
InChI:   InChI=1/C19H24N2O3/c1-3-8-23-17-10-16(11-18(12-17)24-9-4-2)19(22)21-14-15-6-5-7-20-13-15/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.19949  SlogP: 3.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311295  Sterimol/B1: 2.93601  Sterimol/B2: 3.43787  Sterimol/B3: 3.80029
  Sterimol/B4: 9.15873  Sterimol/L: 18.4975 
 
 Surface and Volume Properties
  Accessible surface: 656.521  Positive charged surface: 467.594  Negative charged surface: 188.927  Volume: 336.25
  Hydrophobic surface: 534.539  Hydrophilic surface: 121.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.