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COMGENEX-ZINC06873689

 MMsINC code: MMs01220402
Type: Neutral
Formula: C21H24ClN3O3
SMILES:   Clc1ccc(cc1)C1=NOC(C1)CN(Cc1cc(OC)ccc1)C(=O)NCC
InChI:   InChI=1/C21H24ClN3O3/c1-3-23-21(26)25(13-15-5-4-6-18(11-15)27-2)14-19-12-20(24-28-19)16-7-9-17(22)10-8-16/h4-11,19H,3,12-14H2,1-2H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4922 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: 0.0460835  Sterimol/B1: 2.47969  Sterimol/B2: 2.56542  Sterimol/B3: 5.0696
  Sterimol/B4: 9.41503  Sterimol/L: 21.3576 
 
 Surface and Volume Properties
  Accessible surface: 687.562  Positive charged surface: 424.579  Negative charged surface: 262.983  Volume: 381.875
  Hydrophobic surface: 593.973  Hydrophilic surface: 93.589
 
 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.