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PUBCHEM-ZINC01447630

 MMsINC code: MMs02806581
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCCC(OC)OC)-c2ccccc2)ccc1
InChI:   InChI=1/C23H23ClN4O2/c1-29-20(30-2)11-12-25-22-21-19(16-7-4-3-5-8-16)14-28(23(21)27-15-26-22)18-10-6-9-17(24)13-18/h3-10,13-15,20H,11-12H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -7.16874  SlogP: 5.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410199  Sterimol/B1: 2.38494  Sterimol/B2: 3.115  Sterimol/B3: 5.01294
  Sterimol/B4: 9.32923  Sterimol/L: 19.3573 
 
 Surface and Volume Properties
  Accessible surface: 707.554  Positive charged surface: 456.321  Negative charged surface: 246.228  Volume: 401.375
  Hydrophobic surface: 622.136  Hydrophilic surface: 85.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.