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AURORAFEINCHEMIE-ZINC03335873

 MMsINC code: MMs00456002
Type: Neutral
Formula: C22H17Cl2N3O
SMILES:   Clc1c(cccc1Cl)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H17Cl2N3O/c23-16-10-6-9-15(20(16)24)22(28)27-19(13-14-7-2-1-3-8-14)21-25-17-11-4-5-12-18(17)26-21/h1-12,19H,13H2,(H,25,26)(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.304 g/mol  logS: -6.84838  SlogP: 5.67897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467224  Sterimol/B1: 2.97948  Sterimol/B2: 3.0673  Sterimol/B3: 4.13839
  Sterimol/B4: 9.4261  Sterimol/L: 17.1311 
 
 Surface and Volume Properties
  Accessible surface: 626.735  Positive charged surface: 311.971  Negative charged surface: 314.764  Volume: 368.25
  Hydrophobic surface: 582.006  Hydrophilic surface: 44.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.