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PUBCHEM-ZINC02868557

 MMsINC code: MMs02947601
Type: Neutral
Formula: C24H18N4O3
SMILES:   O=C1N(CCC(=O)Nc2ccc(cc2)-c2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C24H18N4O3/c29-21(13-14-28-23(30)17-5-1-2-6-18(17)24(28)31)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)27-22/h1-12H,13-14H2,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.433 g/mol  logS: -6.91844  SlogP: 3.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151545  Sterimol/B1: 3.48716  Sterimol/B2: 3.53012  Sterimol/B3: 3.88914
  Sterimol/B4: 4.63137  Sterimol/L: 24.0561 
 
 Surface and Volume Properties
  Accessible surface: 696.237  Positive charged surface: 392.576  Negative charged surface: 303.662  Volume: 377.875
  Hydrophobic surface: 542.115  Hydrophilic surface: 154.122
 
 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.