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COMGENEX-ZINC06675793

 MMsINC code: MMs01178138
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.627 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: 0.0687061  Sterimol/B1: 2.10635  Sterimol/B2: 3.43719  Sterimol/B3: 4.51698
  Sterimol/B4: 11.5822  Sterimol/L: 17.9399 
 
 Surface and Volume Properties
  Accessible surface: 720.207  Positive charged surface: 444.453  Negative charged surface: 275.755  Volume: 413.375
  Hydrophobic surface: 567.151  Hydrophilic surface: 153.056
 
 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.