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OTAVA-ZINC05511082

 MMsINC code: MMs02599043
Type: Neutral
Formula: C21H19N3O5
SMILES:   O1CCN(CC1)c1c2ncc(C(O)=O)c(Nc3cc(ccc3)C(O)=O)c2ccc1
InChI:   InChI=1/C21H19N3O5/c25-20(26)13-3-1-4-14(11-13)23-18-15-5-2-6-17(24-7-9-29-10-8-24)19(15)22-12-16(18)21(27)28/h1-6,11-12H,7-10H2,(H,22,23)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -3.75143  SlogP: 3.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092183  Sterimol/B1: 2.52839  Sterimol/B2: 4.15203  Sterimol/B3: 5.37423
  Sterimol/B4: 7.00833  Sterimol/L: 17.9027 
 
 Surface and Volume Properties
  Accessible surface: 625.009  Positive charged surface: 434.314  Negative charged surface: 188.343  Volume: 355
  Hydrophobic surface: 399.239  Hydrophilic surface: 225.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02599044
OTAVA-ZINC05511082