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NCID-ZINC05460276

 MMsINC code: MMs02463714
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\c1nc2c(cccc2)c(NCCCN(C)C)c1
InChI:   InChI=1/C22H24N4O2/c1-25(2)15-5-14-23-22-16-18(24-21-7-4-3-6-20(21)22)11-8-17-9-12-19(13-10-17)26(27)28/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,23,24)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.05997  SlogP: 4.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125626  Sterimol/B1: 2.44578  Sterimol/B2: 2.89546  Sterimol/B3: 3.83179
  Sterimol/B4: 11.6287  Sterimol/L: 20.0864 
 
 Surface and Volume Properties
  Accessible surface: 697.034  Positive charged surface: 426.141  Negative charged surface: 265.2  Volume: 373.875
  Hydrophobic surface: 582.17  Hydrophilic surface: 114.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02463715
NCID-ZINC05460276