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CHEMDIV-ZINC04939257

 MMsINC code: MMs00971830
Type: Neutral
Formula: C23H29N3O2S
SMILES:   s1c-2c(cc1C(=O)NCCN(C)C1CCCCC1)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C23H29N3O2S/c1-3-26-19-12-8-7-11-17(19)21-18(23(26)28)15-20(29-21)22(27)24-13-14-25(2)16-9-5-4-6-10-16/h7-8,11-12,15-16H,3-6,9-10,13-14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -5.6476  SlogP: 4.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214988  Sterimol/B1: 3.09772  Sterimol/B2: 3.11332  Sterimol/B3: 3.84491
  Sterimol/B4: 7.43013  Sterimol/L: 21.2863 
 
 Surface and Volume Properties
  Accessible surface: 703.576  Positive charged surface: 467.914  Negative charged surface: 235.662  Volume: 404.25
  Hydrophobic surface: 600.964  Hydrophilic surface: 102.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00971831
CHEMDIV-ZINC04939257