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ANALYTICONDISCOVERY-ZINC05415237

 MMsINC code: MMs00037207
Type: Neutral
Formula: C21H19N3O5
SMILES:   O1c2cc(ccc2OC1)C(=O)N1C2C(NC(=O)N(Cc3ccccc3)C2=O)CC1
InChI:   InChI=1/C21H19N3O5/c25-19(14-6-7-16-17(10-14)29-12-28-16)23-9-8-15-18(23)20(26)24(21(27)22-15)11-13-4-2-1-3-5-13/h1-7,10,15,18H,8-9,11-12H2,(H,22,27)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -3.94258  SlogP: 2.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061892  Sterimol/B1: 3.11344  Sterimol/B2: 3.36642  Sterimol/B3: 4.11958
  Sterimol/B4: 7.23753  Sterimol/L: 18.337 
 
 Surface and Volume Properties
  Accessible surface: 617.782  Positive charged surface: 391.019  Negative charged surface: 226.763  Volume: 349.25
  Hydrophobic surface: 450.434  Hydrophilic surface: 167.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.