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NCID-ZINC01651656

MMsINC code: MMs02290983

Type: Neutral
Formula: C22H22N2OS
SMILES:   S(CCN(C)C)c1nc2c(c3c1cc(OC)c1c3cccc1)cccc2
InChI:   InChI=1/C22H22N2OS/c1-24(2)12-13-26-22-18-14-20(25-3)15-8-4-5-9-16(15)21(18)17-10-6-7-11-19(17)23-22/h4-11,14H,12-13H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -7.01011  SlogP: 5.2035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224527  Sterimol/B1: 2.44244  Sterimol/B2: 3.82146  Sterimol/B3: 6.17323
  Sterimol/B4: 7.87225  Sterimol/L: 17.6649 
 
 Surface and Volume Properties
  Accessible surface: 630.096  Positive charged surface: 436.658  Negative charged surface: 166.066  Volume: 359.75
  Hydrophobic surface: 580.783  Hydrophilic surface: 49.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02290984
NCID-ZINC01651656