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ANALYTICONDISCOVERY-ZINC04236010

 MMsINC code: MMs00031765
Type: Neutral
Formula: C19H17N3O4
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CCNC3)C2=O)cc1
InChI:   InChI=1/C19H17N3O4/c23-18-15-9-20-5-6-22(15)19(24)13-7-11(1-3-14(13)21-18)12-2-4-16-17(8-12)26-10-25-16/h1-4,7-8,15,20H,5-6,9-10H2,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -4.07321  SlogP: 1.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385507  Sterimol/B1: 3.07984  Sterimol/B2: 3.11335  Sterimol/B3: 3.97451
  Sterimol/B4: 6.41123  Sterimol/L: 17.3798 
 
 Surface and Volume Properties
  Accessible surface: 556.112  Positive charged surface: 361.753  Negative charged surface: 183.288  Volume: 310.125
  Hydrophobic surface: 383.419  Hydrophilic surface: 172.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.