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NCID-ZINC01645834

 MMsINC code: MMs02286586
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C20H24N2O5/c1-20(2,3)27-19(25)22-17(18(23)24)11-15-9-10-16(12-21-15)26-13-14-7-5-4-6-8-14/h4-10,12,17H,11,13H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.35983  SlogP: 3.44737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603573  Sterimol/B1: 2.56613  Sterimol/B2: 3.72611  Sterimol/B3: 4.70666
  Sterimol/B4: 7.99679  Sterimol/L: 17.5597 
 
 Surface and Volume Properties
  Accessible surface: 683.406  Positive charged surface: 428.26  Negative charged surface: 255.145  Volume: 359
  Hydrophobic surface: 496.918  Hydrophilic surface: 186.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02286587
NCID-ZINC01645834