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IFLAB-ZINC04033746

 MMsINC code: MMs02008838
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(C)c1c2C=C(CCNC(=O)C(=O)c3c4c([nH]c3)cccc4)C(=O)Nc2c(OC)cc1
InChI:   InChI=1/C23H21N3O5/c1-30-18-7-8-19(31-2)20-15(18)11-13(22(28)26-20)9-10-24-23(29)21(27)16-12-25-17-6-4-3-5-14(16)17/h3-8,11-12,25H,9-10H2,1-2H3,(H,24,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -4.76918  SlogP: 2.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453684  Sterimol/B1: 2.4538  Sterimol/B2: 3.99348  Sterimol/B3: 4.374
  Sterimol/B4: 8.91461  Sterimol/L: 21.9485 
 
 Surface and Volume Properties
  Accessible surface: 706.547  Positive charged surface: 468.417  Negative charged surface: 232.181  Volume: 383.5
  Hydrophobic surface: 513.147  Hydrophilic surface: 193.4
 
 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: no related molecules available.