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CHEMDIV-ZINC06781723

 MMsINC code: MMs01021970
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)Cc2noc3c2cccc3)c(cc1)C
InChI:   InChI=1/C20H20ClN3O2/c1-14-6-7-15(21)12-18(14)23-8-10-24(11-9-23)20(25)13-17-16-4-2-3-5-19(16)26-22-17/h2-7,12H,8-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -4.89779  SlogP: 3.68089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507598  Sterimol/B1: 2.62556  Sterimol/B2: 3.31921  Sterimol/B3: 4.00774
  Sterimol/B4: 7.98737  Sterimol/L: 17.7731 
 
 Surface and Volume Properties
  Accessible surface: 611.669  Positive charged surface: 338.358  Negative charged surface: 269.92  Volume: 344.25
  Hydrophobic surface: 550.594  Hydrophilic surface: 61.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.