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PUBCHEM-ZINC02223370

 MMsINC code: MMs02884293
Type: Neutral
Formula: C22H19N3O3
SMILES:   O=C\1N(CCc2ccccc2)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H19N3O3/c1-24-14-16(17-9-5-6-10-19(17)24)13-18-20(26)23-22(28)25(21(18)27)12-11-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,23,26,28)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.71839  SlogP: 3.24197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380845  Sterimol/B1: 2.18479  Sterimol/B2: 2.28371  Sterimol/B3: 4.89578
  Sterimol/B4: 7.23997  Sterimol/L: 19.7794 
 
 Surface and Volume Properties
  Accessible surface: 628.958  Positive charged surface: 376.746  Negative charged surface: 247.427  Volume: 354.625
  Hydrophobic surface: 502.136  Hydrophilic surface: 126.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.