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COMGENEX-ZINC04346090

 MMsINC code: MMs01131515
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1ccc(-n2nc(-c3ccccc3)c(C(=O)CNCCC)c2O)cc1
InChI:   InChI=1/C20H20ClN3O2/c1-2-12-22-13-17(25)18-19(14-6-4-3-5-7-14)23-24(20(18)26)16-10-8-15(21)9-11-16/h3-11,22,26H,2,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -5.2184  SlogP: 4.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360825  Sterimol/B1: 2.54213  Sterimol/B2: 3.14697  Sterimol/B3: 4.53847
  Sterimol/B4: 10.2134  Sterimol/L: 17.9485 
 
 Surface and Volume Properties
  Accessible surface: 656.823  Positive charged surface: 366.983  Negative charged surface: 289.84  Volume: 350
  Hydrophobic surface: 554.132  Hydrophilic surface: 102.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.