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CHEMDIV-ZINC06737683

 MMsINC code: MMs01005928
Type: Neutral
Formula: C23H27N5O3
SMILES:   O(CC)C(=O)N1CCC(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)CC1
InChI:   InChI=1/C23H27N5O3/c1-2-31-23(30)27-15-12-17(13-16-27)25-21(29)11-10-20-26-19-9-6-14-24-22(19)28(20)18-7-4-3-5-8-18/h3-9,14,17H,2,10-13,15-16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -4.4457  SlogP: 3.09017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042492  Sterimol/B1: 3.15367  Sterimol/B2: 4.15357  Sterimol/B3: 4.23378
  Sterimol/B4: 7.21978  Sterimol/L: 21.2889 
 
 Surface and Volume Properties
  Accessible surface: 747.403  Positive charged surface: 534.994  Negative charged surface: 212.409  Volume: 408.875
  Hydrophobic surface: 617.633  Hydrophilic surface: 129.77
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.