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COMGENEX-ZINC06771308

 MMsINC code: MMs01204273
Type: Neutral
Formula: C22H28ClN3O3
SMILES:   Clc1ccccc1-n1nc(CC)c(C(=O)N2CC(CCC2)C(OCC)=O)c1CC
InChI:   InChI=1/C22H28ClN3O3/c1-4-17-20(18(5-2)26(24-17)19-12-8-7-11-16(19)23)21(27)25-13-9-10-15(14-25)22(28)29-6-3/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=74.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.937 g/mol  logS: -4.38778  SlogP: 4.06574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129192  Sterimol/B1: 2.49145  Sterimol/B2: 4.47528  Sterimol/B3: 4.69709
  Sterimol/B4: 9.04148  Sterimol/L: 18.7373 
 
 Surface and Volume Properties
  Accessible surface: 690.781  Positive charged surface: 441.152  Negative charged surface: 249.629  Volume: 403.75
  Hydrophobic surface: 565.011  Hydrophilic surface: 125.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.