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ENAMINE-ZINC03371729

 MMsINC code: MMs01402255
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1n(nc(C)c1C(=O)Nc1ccc(OCC)cc1)Cc1ccccc1
InChI:   InChI=1/C20H20ClN3O2/c1-3-26-17-11-9-16(10-12-17)22-20(25)18-14(2)23-24(19(18)21)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -5.18935  SlogP: 4.81062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686071  Sterimol/B1: 3.879  Sterimol/B2: 4.32603  Sterimol/B3: 4.51682
  Sterimol/B4: 6.85406  Sterimol/L: 19.1552 
 
 Surface and Volume Properties
  Accessible surface: 653.49  Positive charged surface: 376.161  Negative charged surface: 277.329  Volume: 351.875
  Hydrophobic surface: 565.431  Hydrophilic surface: 88.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.