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CHEMDIV-ZINC05050536

 MMsINC code: MMs00983368
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CC(CC(C1)C)C)COc1c-2cccc1
InChI:   InChI=1/C22H28N2O2S/c1-15-10-16(2)13-24(12-15)9-5-8-23-22(25)20-11-17-14-26-19-7-4-3-6-18(19)21(17)27-20/h3-4,6-7,11,15-16H,5,8-10,12-14H2,1-2H3,(H,23,25)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.16299  SlogP: 4.6717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230091  Sterimol/B1: 2.43202  Sterimol/B2: 2.68118  Sterimol/B3: 4.71334
  Sterimol/B4: 7.86245  Sterimol/L: 21.1693 
 
 Surface and Volume Properties
  Accessible surface: 698.742  Positive charged surface: 473.199  Negative charged surface: 225.543  Volume: 381
  Hydrophobic surface: 583.967  Hydrophilic surface: 114.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00983369
CHEMDIV-ZINC05050536