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COMGENEX-ZINC06676203

 MMsINC code: MMs01178580
Type: Neutral
Formula: C22H30ClN3O3
SMILES:   Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)C(CCCC)CC)C2CC2)ccc1
InChI:   InChI=1/C22H30ClN3O3/c1-3-5-7-16(4-2)22(29)25(18-10-11-18)14-20(27)24-13-21(28)26(15-24)19-9-6-8-17(23)12-19/h6,8-9,12,16,18H,3-5,7,10-11,13-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.953 g/mol  logS: -5.22693  SlogP: 3.6801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958664  Sterimol/B1: 2.21484  Sterimol/B2: 3.93942  Sterimol/B3: 6.02908
  Sterimol/B4: 9.38972  Sterimol/L: 18.964 
 
 Surface and Volume Properties
  Accessible surface: 721.518  Positive charged surface: 443.443  Negative charged surface: 278.075  Volume: 409.125
  Hydrophobic surface: 554.404  Hydrophilic surface: 167.114
 
 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.