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PUBCHEM-ZINC06392832

 MMsINC code: MMs03703876
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(Cc1ccccc1)c1ccc(Nc2ncc(cc2)C(=O)N2CCCCC2)cc1
InChI:   InChI=1/C24H25N3O2/c28-24(27-15-5-2-6-16-27)20-9-14-23(25-17-20)26-21-10-12-22(13-11-21)29-18-19-7-3-1-4-8-19/h1,3-4,7-14,17H,2,5-6,15-16,18H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.67089  SlogP: 5.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382803  Sterimol/B1: 2.75916  Sterimol/B2: 3.95496  Sterimol/B3: 4.07463
  Sterimol/B4: 7.20012  Sterimol/L: 21.5914 
 
 Surface and Volume Properties
  Accessible surface: 709.904  Positive charged surface: 472.387  Negative charged surface: 237.517  Volume: 386.25
  Hydrophobic surface: 637.185  Hydrophilic surface: 72.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.