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IFLAB-ZINC05259321

 MMsINC code: MMs02088211
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1CCN(CC1)c1nnc(cc1)-c1ccc(NC(=O)Cc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H26N4O3/c1-2-31-21-9-3-18(4-10-21)17-24(29)25-20-7-5-19(6-8-20)22-11-12-23(27-26-22)28-13-15-30-16-14-28/h3-12H,2,13-17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.45394  SlogP: 3.56007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254624  Sterimol/B1: 2.27414  Sterimol/B2: 2.91794  Sterimol/B3: 4.46253
  Sterimol/B4: 8.5794  Sterimol/L: 23.4547 
 
 Surface and Volume Properties
  Accessible surface: 739.484  Positive charged surface: 505.609  Negative charged surface: 228.384  Volume: 406.375
  Hydrophobic surface: 608.024  Hydrophilic surface: 131.46
 
 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.