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COMGENEX-ZINC06675792

 MMsINC code: MMs01178137
Type: Neutral
Formula: C22H32ClN3O3
SMILES:   Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C(CCCC)CC)CC)c1C
InChI:   InChI=1/C22H32ClN3O3/c1-5-8-10-17(6-2)22(29)24(7-3)13-20(27)25-14-21(28)26(15-25)19-12-9-11-18(23)16(19)4/h9,11-12,17H,5-8,10,13-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.969 g/mol  logS: -5.16223  SlogP: 3.84602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843502  Sterimol/B1: 2.56443  Sterimol/B2: 3.95937  Sterimol/B3: 4.86418
  Sterimol/B4: 7.9337  Sterimol/L: 19.7393 
 
 Surface and Volume Properties
  Accessible surface: 729.78  Positive charged surface: 456.297  Negative charged surface: 273.482  Volume: 417.375
  Hydrophobic surface: 572.933  Hydrophilic surface: 156.847
 
 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.