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PUBCHEM-ZINC04932248

 MMsINC code: MMs03185252
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(CC(O)CN(Cc1n(ccc1)C)CCOC)c1ccc(OC)cc1
InChI:   InChI=1/C19H28N2O4/c1-20-10-4-5-16(20)13-21(11-12-23-2)14-17(22)15-25-19-8-6-18(24-3)7-9-19/h4-10,17,22H,11-15H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -1.58168  SlogP: 2.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640247  Sterimol/B1: 2.39669  Sterimol/B2: 2.55164  Sterimol/B3: 5.33458
  Sterimol/B4: 9.02385  Sterimol/L: 19.7657 
 
 Surface and Volume Properties
  Accessible surface: 649.223  Positive charged surface: 500.989  Negative charged surface: 148.233  Volume: 355.25
  Hydrophobic surface: 566.236  Hydrophilic surface: 82.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03185253
PUBCHEM-ZINC04932248