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CHEMDIV-ZINC06808372

 MMsINC code: MMs01035886
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCc1ccccc1)cc3)CCCCC2
InChI:   InChI=1/C22H22N4O3/c27-20(23-14-15-7-3-1-4-8-15)21(28)24-16-10-11-18-17(13-16)22(29)26-12-6-2-5-9-19(26)25-18/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.86409  SlogP: 3.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310268  Sterimol/B1: 2.44673  Sterimol/B2: 3.22841  Sterimol/B3: 4.15121
  Sterimol/B4: 8.09522  Sterimol/L: 19.6884 
 
 Surface and Volume Properties
  Accessible surface: 671.434  Positive charged surface: 426.076  Negative charged surface: 245.358  Volume: 366
  Hydrophobic surface: 522.261  Hydrophilic surface: 149.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.