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IBS-ZINC01302911

 MMsINC code: MMs01766685
Type: Neutral
Formula: C23H20N4O4
SMILES:   o1cccc1C(=O)NCC(=O)N\N=C\1/c2c(N(CCc3ccccc3)C/1=O)cccc2
InChI:   InChI=1/C23H20N4O4/c28-20(15-24-22(29)19-11-6-14-31-19)25-26-21-17-9-4-5-10-18(17)27(23(21)30)13-12-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2,(H,24,29)(H,25,28)/b26-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -5.8354  SlogP: 2.11917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0075945  Sterimol/B1: 2.74365  Sterimol/B2: 2.81089  Sterimol/B3: 3.0329
  Sterimol/B4: 10.7454  Sterimol/L: 22.4707 
 
 Surface and Volume Properties
  Accessible surface: 731.213  Positive charged surface: 398.839  Negative charged surface: 332.374  Volume: 389.375
  Hydrophobic surface: 567.47  Hydrophilic surface: 163.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.