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ENAMINE-ZINC07007740

 MMsINC code: MMs01720314
Type: Neutral
Formula: C25H34N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)c1ccc(OCCCCC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H34N2O4/c1-3-4-5-16-31-23-12-8-21(9-13-23)25(28)26-19-24(27-14-17-30-18-15-27)20-6-10-22(29-2)11-7-20/h6-13,24H,3-5,14-19H2,1-2H3,(H,26,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.557 g/mol  logS: -5.14846  SlogP: 4.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594167  Sterimol/B1: 2.50042  Sterimol/B2: 5.81232  Sterimol/B3: 6.42664
  Sterimol/B4: 6.47976  Sterimol/L: 21.406 
 
 Surface and Volume Properties
  Accessible surface: 783.093  Positive charged surface: 592.55  Negative charged surface: 190.543  Volume: 437.25
  Hydrophobic surface: 692.767  Hydrophilic surface: 90.326
 
 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


MMs01720315
ENAMINE-ZINC07007740