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PUBCHEM-ZINC01447722

 MMsINC code: MMs02806596
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCC(OC)OC)-c2ccccc2)cc1
InChI:   InChI=1/C23H24N4O3/c1-28-18-11-9-17(10-12-18)27-14-19(16-7-5-4-6-8-16)21-22(25-15-26-23(21)27)24-13-20(29-2)30-3/h4-12,14-15,20H,13H2,1-3H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -6.28306  SlogP: 4.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497777  Sterimol/B1: 3.65069  Sterimol/B2: 4.28935  Sterimol/B3: 5.21181
  Sterimol/B4: 6.37069  Sterimol/L: 19.2291 
 
 Surface and Volume Properties
  Accessible surface: 676.931  Positive charged surface: 506.314  Negative charged surface: 165.14  Volume: 392.5
  Hydrophobic surface: 588.782  Hydrophilic surface: 88.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.