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AURORAFEINCHEMIE-ZINC06664288

 MMsINC code: MMs00477327
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1cc(CC(=O)NC(Cc2ccccc2)c2[nH]c3c(n2)cccc3)c(OC)cc1
InChI:   InChI=1/C24H22ClN3O2/c1-30-22-12-11-18(25)14-17(22)15-23(29)26-21(13-16-7-3-2-4-8-16)24-27-19-9-5-6-10-20(19)28-24/h2-12,14,21H,13,15H2,1H3,(H,26,29)(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -6.22594  SlogP: 4.96304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909203  Sterimol/B1: 2.13981  Sterimol/B2: 2.34822  Sterimol/B3: 5.40245
  Sterimol/B4: 9.57553  Sterimol/L: 18.2079 
 
 Surface and Volume Properties
  Accessible surface: 673.498  Positive charged surface: 398.311  Negative charged surface: 275.186  Volume: 397.25
  Hydrophobic surface: 619.348  Hydrophilic surface: 54.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.