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ENAMINE-ZINC03257123

 MMsINC code: MMs01334177
Type: Neutral
Formula: C24H24N2O5
SMILES:   OC(C(NC(=O)CC(c1ccccc1)c1ccccc1)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C24H24N2O5/c27-16-22(24(29)19-11-13-20(14-12-19)26(30)31)25-23(28)15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21-22,24,27,29H,15-16H2,(H,25,28)/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.26991  SlogP: 3.423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248057  Sterimol/B1: 2.48108  Sterimol/B2: 6.4734  Sterimol/B3: 6.54721
  Sterimol/B4: 8.00947  Sterimol/L: 14.8437 
 
 Surface and Volume Properties
  Accessible surface: 686.009  Positive charged surface: 383.572  Negative charged surface: 302.437  Volume: 394.25
  Hydrophobic surface: 517.914  Hydrophilic surface: 168.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.