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IBS-ZINC00721125

 MMsINC code: MMs01757549
Type: Neutral
Formula: C24H22N2O2
SMILES:   O=C(N1CCCc2cc(NC(=O)c3ccccc3C)ccc12)c1ccccc1
InChI:   InChI=1/C24H22N2O2/c1-17-8-5-6-12-21(17)23(27)25-20-13-14-22-19(16-20)11-7-15-26(22)24(28)18-9-3-2-4-10-18/h2-6,8-10,12-14,16H,7,11,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.07843  SlogP: 4.84029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208457  Sterimol/B1: 2.51725  Sterimol/B2: 2.6579  Sterimol/B3: 4.32605
  Sterimol/B4: 6.35997  Sterimol/L: 20.5546 
 
 Surface and Volume Properties
  Accessible surface: 635.812  Positive charged surface: 379.968  Negative charged surface: 255.844  Volume: 363.5
  Hydrophobic surface: 584.881  Hydrophilic surface: 50.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.