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COMGENEX-ZINC06873573

 MMsINC code: MMs01220295
Type: Neutral
Formula: C21H24ClN3O3
SMILES:   Clc1ccccc1CN(CC1ON=C(C1)c1ccc(OC)cc1)C(=O)NCC
InChI:   InChI=1/C21H24ClN3O3/c1-3-23-21(26)25(13-16-6-4-5-7-19(16)22)14-18-12-20(24-28-18)15-8-10-17(27-2)11-9-15/h4-11,18H,3,12-14H2,1-2H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -4.73568  SlogP: 4.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451571  Sterimol/B1: 2.46942  Sterimol/B2: 2.53605  Sterimol/B3: 4.90928
  Sterimol/B4: 10.319  Sterimol/L: 19.6675 
 
 Surface and Volume Properties
  Accessible surface: 679.012  Positive charged surface: 437.287  Negative charged surface: 241.725  Volume: 379.375
  Hydrophobic surface: 589.03  Hydrophilic surface: 89.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.