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COMGENEX-ZINC04915834

 MMsINC code: MMs01168079
Type: Neutral
Formula: C24H22N2O3
SMILES:   O1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H22N2O3/c1-17(19-9-3-2-4-10-19)25-24(28)20-11-7-8-18(14-20)15-26-21-12-5-6-13-22(21)29-16-23(26)27/h2-14,17H,15-16H2,1H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.68934  SlogP: 4.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653026  Sterimol/B1: 2.41719  Sterimol/B2: 3.82289  Sterimol/B3: 5.05292
  Sterimol/B4: 7.49765  Sterimol/L: 18.2058 
 
 Surface and Volume Properties
  Accessible surface: 664.563  Positive charged surface: 389.753  Negative charged surface: 274.81  Volume: 377.25
  Hydrophobic surface: 561.538  Hydrophilic surface: 103.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.