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IFLAB-ZINC04272298

 MMsINC code: MMs02033055
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C24H25N3O4/c1-16-7-8-18(13-17(16)2)25-24(30)23(29)20-14-27(21-6-4-3-5-19(20)21)15-22(28)26-9-11-31-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.17603  SlogP: 3.20474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445657  Sterimol/B1: 3.38101  Sterimol/B2: 3.95939  Sterimol/B3: 4.10084
  Sterimol/B4: 9.63591  Sterimol/L: 17.3222 
 
 Surface and Volume Properties
  Accessible surface: 718.274  Positive charged surface: 464.034  Negative charged surface: 248.377  Volume: 404.25
  Hydrophobic surface: 602.082  Hydrophilic surface: 116.192
 
 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.