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IFLAB-ZINC03007732

 MMsINC code: MMs02004550
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C24H25N3O4/c1-2-17-7-3-5-9-20(17)25-24(30)23(29)19-15-27(21-10-6-4-8-18(19)21)16-22(28)26-11-13-31-14-12-26/h3-10,15H,2,11-14,16H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.90388  SlogP: 3.15027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562929  Sterimol/B1: 3.4665  Sterimol/B2: 3.87799  Sterimol/B3: 6.68378
  Sterimol/B4: 6.77374  Sterimol/L: 17.304 
 
 Surface and Volume Properties
  Accessible surface: 708.741  Positive charged surface: 459.94  Negative charged surface: 243.045  Volume: 403.625
  Hydrophobic surface: 589.469  Hydrophilic surface: 119.272
 
 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.