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PUBCHEM-ZINC02099629

 MMsINC code: MMs02872462
Type: Neutral
Formula: C24H22N4O5
SMILES:   O=C/1N(CC(=O)Nc2ccc(cc2)C)C(=O)N\C\1=C\c1c2c(n(c1)CC(OC)=O)c
ccc2
InChI:   InChI=1/C24H22N4O5/c1-15-7-9-17(10-8-15)25-21(29)13-28-23(31)19(26-24(28)32)11-16-12-27(14-22(30)33-2)20-6-4-3-5-18(16)20/h3-12H,13-14H2,1-2H3,(H,25,29)(H,26,32)/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.463 g/mol  logS: -5.43619  SlogP: 2.92052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531965  Sterimol/B1: 2.40136  Sterimol/B2: 5.21331  Sterimol/B3: 6.21548
  Sterimol/B4: 6.42544  Sterimol/L: 21.512 
 
 Surface and Volume Properties
  Accessible surface: 751.321  Positive charged surface: 455.054  Negative charged surface: 291.184  Volume: 410.5
  Hydrophobic surface: 568.872  Hydrophilic surface: 182.449
 
 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.