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COMGENEX-ZINC06676202

 MMsINC code: MMs01178579
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4729 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: 0.0775684  Sterimol/B1: 3.30987  Sterimol/B2: 4.09174  Sterimol/B3: 5.34534
  Sterimol/B4: 7.8511  Sterimol/L: 19.5959 
 
 Surface and Volume Properties
  Accessible surface: 720.151  Positive charged surface: 436.337  Negative charged surface: 283.814  Volume: 409.5
  Hydrophobic surface: 555.171  Hydrophilic surface: 164.98
 
 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.