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PUBCHEM-ZINC02246137

 MMsINC code: MMs02884653
Type: Neutral
Formula: C22H19N3O3
SMILES:   O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CCC)cccc2
InChI:   InChI=1/C22H19N3O3/c1-2-12-24-14-15(17-10-6-7-11-19(17)24)13-18-20(26)23-22(28)25(21(18)27)16-8-4-3-5-9-16/h3-11,13-14H,2,12H2,1H3,(H,23,26,28)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -5.24186  SlogP: 3.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513202  Sterimol/B1: 2.33784  Sterimol/B2: 2.83228  Sterimol/B3: 4.6002
  Sterimol/B4: 9.28829  Sterimol/L: 17.9874 
 
 Surface and Volume Properties
  Accessible surface: 637.957  Positive charged surface: 369.045  Negative charged surface: 263.825  Volume: 352.875
  Hydrophobic surface: 488.624  Hydrophilic surface: 149.333
 
 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.