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PUBCHEM-ZINC06544905

 MMsINC code: MMs03788471
Type: Neutral
Formula: C23H19N3O4
SMILES:   O(C)c1cc2c(cc1C(=O)N\N=C\c1c3c(n(c1)CC(O)=O)cccc3)cccc2
InChI:   InChI=1/C23H19N3O4/c1-30-21-11-16-7-3-2-6-15(16)10-19(21)23(29)25-24-12-17-13-26(14-22(27)28)20-9-5-4-8-18(17)20/h2-13H,14H2,1H3,(H,25,29)(H,27,28)/b24-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -5.64616  SlogP: 3.918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112988  Sterimol/B1: 2.46817  Sterimol/B2: 2.83312  Sterimol/B3: 3.32556
  Sterimol/B4: 9.06176  Sterimol/L: 20.1521 
 
 Surface and Volume Properties
  Accessible surface: 684.53  Positive charged surface: 406.483  Negative charged surface: 261.26  Volume: 374.75
  Hydrophobic surface: 512.975  Hydrophilic surface: 171.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03788472
PUBCHEM-ZINC06544905