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IBS-ZINC02117987

 MMsINC code: MMs01789289
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(C)C2=O)C
InChI:   InChI=1/C22H20ClN3O2/c1-22-20-19(14-8-4-6-10-17(14)24-20)15(13-7-3-5-9-16(13)23)11-26(22)18(27)12-25(2)21(22)28/h3-10,15,24H,11-12H2,1-2H3/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -4.97109  SlogP: 3.7941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159268  Sterimol/B1: 1.97127  Sterimol/B2: 4.63678  Sterimol/B3: 6.81897
  Sterimol/B4: 7.11563  Sterimol/L: 14.6622 
 
 Surface and Volume Properties
  Accessible surface: 587.937  Positive charged surface: 341.066  Negative charged surface: 243.903  Volume: 358.625
  Hydrophobic surface: 500.062  Hydrophilic surface: 87.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.