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IBS-ZINC06624478

 MMsINC code: MMs01958573
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CC)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C22H20ClN3O2/c1-3-19(27)26-11-10-14-15-12-13(23)8-9-17(15)24-20(14)22(26)16-6-4-5-7-18(16)25(2)21(22)28/h4-9,12,24H,3,10-11H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -5.00797  SlogP: 4.14747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25709  Sterimol/B1: 2.47556  Sterimol/B2: 3.78594  Sterimol/B3: 6.08381
  Sterimol/B4: 9.13537  Sterimol/L: 15.111 
 
 Surface and Volume Properties
  Accessible surface: 613.566  Positive charged surface: 357.11  Negative charged surface: 250.835  Volume: 359.875
  Hydrophobic surface: 543.273  Hydrophilic surface: 70.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.