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PUBCHEM-ZINC05044818

 MMsINC code: MMs03192692
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(CCC(C)C)c1cc([N+](=O)[O-])c(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)
cccc2
InChI:   InChI=1/C22H22N4O4/c1-14(2)8-9-30-21-12-19(26(27)28)15(11-20(21)29-3)10-16(13-23)22-24-17-6-4-5-7-18(17)25-22/h4-7,10-12,14H,8-9H2,1-3H3,(H,24,25)/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -6.72105  SlogP: 4.96878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112685  Sterimol/B1: 2.02821  Sterimol/B2: 5.65147  Sterimol/B3: 6.49806
  Sterimol/B4: 6.86473  Sterimol/L: 17.1224 
 
 Surface and Volume Properties
  Accessible surface: 674.839  Positive charged surface: 405.528  Negative charged surface: 269.31  Volume: 381.875
  Hydrophobic surface: 456.063  Hydrophilic surface: 218.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.