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PUBCHEM-ZINC06266581

MMsINC code: MMs03647857

Type: Neutral
Formula: C21H28N4O2S
SMILES:   S=C(Nc1cc(ccc1OC)C)N(Cc1cccnc1)CCN1CCOCC1
InChI:   InChI=1/C21H28N4O2S/c1-17-5-6-20(26-2)19(14-17)23-21(28)25(16-18-4-3-7-22-15-18)9-8-24-10-12-27-13-11-24/h3-7,14-15H,8-13,16H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -3.99921  SlogP: 3.19622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210578  Sterimol/B1: 2.08299  Sterimol/B2: 2.4307  Sterimol/B3: 8.86763
  Sterimol/B4: 9.49574  Sterimol/L: 15.5872 
 
 Surface and Volume Properties
  Accessible surface: 683.078  Positive charged surface: 518.654  Negative charged surface: 164.424  Volume: 395.125
  Hydrophobic surface: 602.498  Hydrophilic surface: 80.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03647858
PUBCHEM-ZINC06266581