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PUBCHEM-ZINC05690390

 MMsINC code: MMs03350170
Type: Neutral
Formula: C22H22N4O3
SMILES:   OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1[nH]c2c(n1)cccc2)CCCCC
InChI:   InChI=1/C22H22N4O3/c1-2-3-8-13-26-17-12-7-4-9-14(17)19(27)18(21(26)29)20(28)25-22-23-15-10-5-6-11-16(15)24-22/h4-7,9-12,29H,2-3,8,13H2,1H3,(H2,23,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -6.58878  SlogP: 4.1641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043949  Sterimol/B1: 2.13268  Sterimol/B2: 3.46107  Sterimol/B3: 3.62721
  Sterimol/B4: 11.0258  Sterimol/L: 18.404 
 
 Surface and Volume Properties
  Accessible surface: 671.061  Positive charged surface: 409.373  Negative charged surface: 261.688  Volume: 369.625
  Hydrophobic surface: 489.421  Hydrophilic surface: 181.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.