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OTAVA-ZINC01986391

 MMsINC code: MMs02577935
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1ccccc1NC(=O)C(OC(=O)C1CC(=O)N(C1)Cc1ccccc1)C
InChI:   InChI=1/C22H24N2O5/c1-15(21(26)23-18-10-6-7-11-19(18)28-2)29-22(27)17-12-20(25)24(14-17)13-16-8-4-3-5-9-16/h3-11,15,17H,12-14H2,1-2H3,(H,23,26)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.99445  SlogP: 2.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924318  Sterimol/B1: 2.15022  Sterimol/B2: 2.45638  Sterimol/B3: 6.77278
  Sterimol/B4: 7.74119  Sterimol/L: 17.987 
 
 Surface and Volume Properties
  Accessible surface: 710.698  Positive charged surface: 461.708  Negative charged surface: 248.989  Volume: 380
  Hydrophobic surface: 579.477  Hydrophilic surface: 131.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.