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COMGENEX-ZINC06704322

 MMsINC code: MMs01189019
Type: Neutral
Formula: C24H21N3O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NCc1cccnc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O3/c28-23(27-13-16-5-4-10-25-12-16)11-19(18-7-3-9-22-24(18)30-15-29-22)20-14-26-21-8-2-1-6-17(20)21/h1-10,12,14,19,26H,11,13,15H2,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -3.87162  SlogP: 4.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157491  Sterimol/B1: 2.62072  Sterimol/B2: 2.92194  Sterimol/B3: 6.46383
  Sterimol/B4: 8.78841  Sterimol/L: 17.8104 
 
 Surface and Volume Properties
  Accessible surface: 683.692  Positive charged surface: 450.647  Negative charged surface: 228.33  Volume: 378.625
  Hydrophobic surface: 544.811  Hydrophilic surface: 138.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.