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PUBCHEM-ZINC02065532

 MMsINC code: MMs02868349
Type: Neutral
Formula: C24H22N4O3
SMILES:   O=C/1N(CC=C)C(=O)N\C\1=C/c1c2c(n(c1)CC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H22N4O3/c1-3-12-28-23(30)20(26-24(28)31)13-17-14-27(21-7-5-4-6-19(17)21)15-22(29)25-18-10-8-16(2)9-11-18/h3-11,13-14H,1,12,15H2,2H3,(H,25,29)(H,26,31)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.52425  SlogP: 3.93352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684561  Sterimol/B1: 2.50323  Sterimol/B2: 2.53083  Sterimol/B3: 5.42431
  Sterimol/B4: 10.2654  Sterimol/L: 20.4719 
 
 Surface and Volume Properties
  Accessible surface: 725.868  Positive charged surface: 408.161  Negative charged surface: 312.522  Volume: 396.75
  Hydrophobic surface: 532.358  Hydrophilic surface: 193.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.