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PUBCHEM-ZINC00808957

 MMsINC code: MMs02738573
Type: Neutral
Formula: C19H23ClN6O
SMILES:   Clc1cc(Nc2nc(nc(n2)NCc2occc2)N(CC)CC)ccc1C
InChI:   InChI=1/C19H23ClN6O/c1-4-26(5-2)19-24-17(21-12-15-7-6-10-27-15)23-18(25-19)22-14-9-8-13(3)16(20)11-14/h6-11H,4-5,12H2,1-3H3,(H2,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.887 g/mol  logS: -6.66826  SlogP: 4.89472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699199  Sterimol/B1: 2.41731  Sterimol/B2: 3.56718  Sterimol/B3: 4.7888
  Sterimol/B4: 10.0874  Sterimol/L: 14.8935 
 
 Surface and Volume Properties
  Accessible surface: 669.513  Positive charged surface: 412.713  Negative charged surface: 256.8  Volume: 370
  Hydrophobic surface: 522.326  Hydrophilic surface: 147.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.