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PUBCHEM-ZINC00253329

 MMsINC code: MMs02645869
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1ccc(-n2nc(cc2NC(=O)CC)C(C)(C)C)cc1
InChI:   InChI=1/C16H20ClN3O/c1-5-15(21)18-14-10-13(16(2,3)4)19-20(14)12-8-6-11(17)7-9-12/h6-10H,5H2,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -3.91426  SlogP: 4.1717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848272  Sterimol/B1: 2.0426  Sterimol/B2: 3.23337  Sterimol/B3: 3.90095
  Sterimol/B4: 11.6465  Sterimol/L: 13.2103 
 
 Surface and Volume Properties
  Accessible surface: 565.604  Positive charged surface: 315.164  Negative charged surface: 250.44  Volume: 298
  Hydrophobic surface: 459.706  Hydrophilic surface: 105.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.