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COMGENEX-ZINC06766870

 MMsINC code: MMs01202347
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1cc(N2C(=O)c3c(N(C(C(=O)NCCOC)C)C2=O)cccc3)ccc1C
InChI:   InChI=1/C21H22ClN3O4/c1-13-8-9-15(12-17(13)22)25-20(27)16-6-4-5-7-18(16)24(21(25)28)14(2)19(26)23-10-11-29-3/h4-9,12,14H,10-11H2,1-3H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -5.08696  SlogP: 3.38632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825798  Sterimol/B1: 2.44178  Sterimol/B2: 4.42223  Sterimol/B3: 4.60314
  Sterimol/B4: 10.9078  Sterimol/L: 17.9468 
 
 Surface and Volume Properties
  Accessible surface: 685.853  Positive charged surface: 424.099  Negative charged surface: 261.754  Volume: 380.5
  Hydrophobic surface: 591.021  Hydrophilic surface: 94.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.