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IFLAB-ZINC04272192

 MMsINC code: MMs02033031
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C(C(=O)Nc1c(cccc1C)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C24H25N3O3/c1-16-8-7-9-17(2)22(16)25-24(30)23(29)19-14-27(20-11-4-3-10-18(19)20)15-21(28)26-12-5-6-13-26/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.81003  SlogP: 3.96834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850485  Sterimol/B1: 2.44688  Sterimol/B2: 5.93254  Sterimol/B3: 6.71127
  Sterimol/B4: 7.05317  Sterimol/L: 17.0789 
 
 Surface and Volume Properties
  Accessible surface: 701.208  Positive charged surface: 440.161  Negative charged surface: 255.894  Volume: 400.25
  Hydrophobic surface: 610.737  Hydrophilic surface: 90.471
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.