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ANALYTICONDISCOVERY-ZINC08299383

 MMsINC code: MMs00040865
Type: Neutral
Formula: C23H25N3O6
SMILES:   O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)COC)C3)C2=O)cc1
InChI:   InChI=1/C23H25N3O6/c1-30-12-21(27)24-14-9-19-22(28)25-18-7-4-13(8-17(18)23(29)26(19)11-14)16-6-5-15(31-2)10-20(16)32-3/h4-8,10,14,19H,9,11-12H2,1-3H3,(H,24,27)(H,25,28)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -4.96891  SlogP: 1.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503654  Sterimol/B1: 3.04421  Sterimol/B2: 4.04898  Sterimol/B3: 4.09052
  Sterimol/B4: 7.83807  Sterimol/L: 21.8174 
 
 Surface and Volume Properties
  Accessible surface: 731.792  Positive charged surface: 546.017  Negative charged surface: 181.452  Volume: 404.125
  Hydrophobic surface: 569.875  Hydrophilic surface: 161.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.