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NCID-ZINC01605737

 MMsINC code: MMs02257910
Type: Neutral
Formula: C19H22N4O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(=O)NN
InChI:   InChI=1/C19H22N4O5/c20-23-18(26)16(10-13-6-8-15(24)9-7-13)22-17(25)11-21-19(27)28-12-14-4-2-1-3-5-14/h1-9,16,24H,10-12,20H2,(H,21,27)(H,22,25)(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -3.50631  SlogP: 0.60217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581163  Sterimol/B1: 2.51336  Sterimol/B2: 5.30935  Sterimol/B3: 6.75548
  Sterimol/B4: 6.76  Sterimol/L: 17.7863 
 
 Surface and Volume Properties
  Accessible surface: 696.188  Positive charged surface: 423.832  Negative charged surface: 272.356  Volume: 358.875
  Hydrophobic surface: 418.254  Hydrophilic surface: 277.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.