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IFLAB-ZINC04568670

 MMsINC code: MMs02059252
Type: Neutral
Formula: C17H22N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)C1CC1)c1cc2OCOc2cc1
InChI:   InChI=1/C17H22N2O4/c20-17(12-1-2-12)18-10-14(19-5-7-21-8-6-19)13-3-4-15-16(9-13)23-11-22-15/h3-4,9,12,14H,1-2,5-8,10-11H2,(H,18,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -1.98434  SlogP: 1.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150954  Sterimol/B1: 2.45105  Sterimol/B2: 3.61131  Sterimol/B3: 6.17725
  Sterimol/B4: 6.46324  Sterimol/L: 15.3864 
 
 Surface and Volume Properties
  Accessible surface: 560.929  Positive charged surface: 414.331  Negative charged surface: 146.598  Volume: 303.375
  Hydrophobic surface: 411.945  Hydrophilic surface: 148.984
 
 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


MMs02059253
IFLAB-ZINC04568670