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CHEMDIV-ZINC06781748

 MMsINC code: MMs01021986
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)Cc2noc3c2cc(cc3)C)c(cc1)C
InChI:   InChI=1/C21H22ClN3O2/c1-14-3-6-20-17(11-14)18(23-27-20)13-21(26)25-9-7-24(8-10-25)19-12-16(22)5-4-15(19)2/h3-6,11-12H,7-10,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=136.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -5.37171  SlogP: 3.98931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402018  Sterimol/B1: 2.13829  Sterimol/B2: 3.40363  Sterimol/B3: 3.90593
  Sterimol/B4: 7.75459  Sterimol/L: 18.9899 
 
 Surface and Volume Properties
  Accessible surface: 649.414  Positive charged surface: 370.861  Negative charged surface: 274.614  Volume: 360.625
  Hydrophobic surface: 587.687  Hydrophilic surface: 61.727
 
 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.