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PUBCHEM-ZINC03618074

 MMsINC code: MMs03023581
Type: Neutral
Formula: C18H22ClN5O2
SMILES:   Clc1nnc(N2CCC(CC2)CCOc2ccc(cc2)C(=O)NN)cc1
InChI:   InChI=1/C18H22ClN5O2/c19-16-5-6-17(23-22-16)24-10-7-13(8-11-24)9-12-26-15-3-1-14(2-4-15)18(25)21-20/h1-6,13H,7-12,20H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.86 g/mol  logS: -4.31103  SlogP: 2.419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245015  Sterimol/B1: 2.67936  Sterimol/B2: 3.15744  Sterimol/B3: 3.74193
  Sterimol/B4: 6.21991  Sterimol/L: 21.5575 
 
 Surface and Volume Properties
  Accessible surface: 650.536  Positive charged surface: 377.502  Negative charged surface: 273.034  Volume: 344.5
  Hydrophobic surface: 455.681  Hydrophilic surface: 194.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.