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OTAVA-ZINC05511084

 MMsINC code: MMs02599045
Type: Neutral
Formula: C21H19N3O5
SMILES:   O1CCN(CC1)c1c2ncc(C(O)=O)c(Nc3ccc(cc3)C(O)=O)c2ccc1
InChI:   InChI=1/C21H19N3O5/c25-20(26)13-4-6-14(7-5-13)23-18-15-2-1-3-17(24-8-10-29-11-9-24)19(15)22-12-16(18)21(27)28/h1-7,12H,8-11H2,(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)=187.816 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: 0.117845  Sterimol/B1: 2.1607  Sterimol/B2: 3.08025  Sterimol/B3: 5.85665
  Sterimol/B4: 8.01801  Sterimol/L: 17.198 
 
 Surface and Volume Properties
  Accessible surface: 626.87  Positive charged surface: 435.577  Negative charged surface: 188.333  Volume: 355.125
  Hydrophobic surface: 399.601  Hydrophilic surface: 227.269
 
 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


MMs02599046
OTAVA-ZINC05511084