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IFLAB-ZINC04033913

 MMsINC code: MMs02008976
Type: Neutral
Formula: C24H18N4O3
SMILES:   O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H18N4O3/c29-21-13-14-22(30)28(21)18-11-7-16(8-12-18)24(31)25-17-9-5-15(6-10-17)23-26-19-3-1-2-4-20(19)27-23/h1-12H,13-14H2,(H,25,31)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.433 g/mol  logS: -6.85632  SlogP: 4.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0091737  Sterimol/B1: 3.04553  Sterimol/B2: 3.21323  Sterimol/B3: 3.79476
  Sterimol/B4: 4.46435  Sterimol/L: 23.2673 
 
 Surface and Volume Properties
  Accessible surface: 694.312  Positive charged surface: 378.716  Negative charged surface: 315.596  Volume: 379.875
  Hydrophobic surface: 542.283  Hydrophilic surface: 152.029
 
 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.