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CHEMDIV-ZINC06797493

 MMsINC code: MMs01025989
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H22N4O2/c1-16(17-8-3-2-4-9-17)24-20(27)12-7-15-26-21-18(10-5-13-23-21)25-14-6-11-19(25)22(26)28/h2-6,8-11,13-14,16H,7,12,15H2,1H3,(H,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -3.32188  SlogP: 3.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505152  Sterimol/B1: 2.28304  Sterimol/B2: 3.80868  Sterimol/B3: 5.31858
  Sterimol/B4: 7.11542  Sterimol/L: 19.4049 
 
 Surface and Volume Properties
  Accessible surface: 668.138  Positive charged surface: 397.34  Negative charged surface: 270.798  Volume: 368.125
  Hydrophobic surface: 542.814  Hydrophilic surface: 125.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.