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PUBCHEM-ZINC04215169

MMsINC code: MMs03102117

Type: Neutral
Formula: C21H26N2OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(=O)CCC
InChI:   InChI=1/C21H26N2OS/c1-4-8-19(24)16-11-12-21-18(15-16)23(14-7-13-22(2)3)17-9-5-6-10-20(17)25-21/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -4.86912  SlogP: 5.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428986  Sterimol/B1: 3.02388  Sterimol/B2: 3.5729  Sterimol/B3: 6.44398
  Sterimol/B4: 7.17861  Sterimol/L: 16.5813 
 
 Surface and Volume Properties
  Accessible surface: 629.372  Positive charged surface: 441.456  Negative charged surface: 187.916  Volume: 359.375
  Hydrophobic surface: 536.64  Hydrophilic surface: 92.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03102118
PUBCHEM-ZINC04215169