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COMGENEX-ZINC06770781

 MMsINC code: MMs01203775
Type: Neutral
Formula: C21H23Cl2N3O2
SMILES:   Clc1cc(-n2nc(C(C)C)c(C(=O)NCc3occc3)c2C(C)C)ccc1Cl
InChI:   InChI=1/C21H23Cl2N3O2/c1-12(2)19-18(21(27)24-11-15-6-5-9-28-15)20(13(3)4)26(25-19)14-7-8-16(22)17(23)10-14/h5-10,12-13H,11H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=79.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.34 g/mol  logS: -6.10683  SlogP: 6.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175897  Sterimol/B1: 2.7628  Sterimol/B2: 4.56749  Sterimol/B3: 5.16603
  Sterimol/B4: 8.73693  Sterimol/L: 17.6996 
 
 Surface and Volume Properties
  Accessible surface: 685.624  Positive charged surface: 332.528  Negative charged surface: 353.096  Volume: 388.75
  Hydrophobic surface: 566.942  Hydrophilic surface: 118.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.