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PUBCHEM-ZINC01447656

 MMsINC code: MMs02806584
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NC(COC)C)-c2ccccc2)cc1
InChI:   InChI=1/C23H24N4O2/c1-16(14-28-2)26-22-21-20(17-7-5-4-6-8-17)13-27(23(21)25-15-24-22)18-9-11-19(29-3)12-10-18/h4-13,15-16H,14H2,1-3H3,(H,24,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.5869  SlogP: 4.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451609  Sterimol/B1: 2.28948  Sterimol/B2: 2.83268  Sterimol/B3: 4.5747
  Sterimol/B4: 8.61592  Sterimol/L: 19.5412 
 
 Surface and Volume Properties
  Accessible surface: 666.737  Positive charged surface: 481.583  Negative charged surface: 179.465  Volume: 385.25
  Hydrophobic surface: 575.78  Hydrophilic surface: 90.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.