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PUBCHEM-ZINC03072995

 MMsINC code: MMs02989457
Type: Neutral
Formula: C24H22N4O4
SMILES:   OCCNC(=O)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)NCCO
InChI:   InChI=1/C24H22N4O4/c29-11-9-25-23(31)17-13-21(27-19-7-3-1-5-15(17)19)22-14-18(24(32)26-10-12-30)16-6-2-4-8-20(16)28-22/h1-8,13-14,29-30H,9-12H2,(H,25,31)(H,26,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.464 g/mol  logS: -4.81312  SlogP: 1.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115439  Sterimol/B1: 2.46407  Sterimol/B2: 2.75801  Sterimol/B3: 3.13939
  Sterimol/B4: 12.5828  Sterimol/L: 17.7072 
 
 Surface and Volume Properties
  Accessible surface: 732.456  Positive charged surface: 473.653  Negative charged surface: 247.732  Volume: 396.375
  Hydrophobic surface: 527.166  Hydrophilic surface: 205.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.