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CHEMDIV-ZINC06943397

MMsINC code: MMs01067003

Type: Neutral
Formula: C20H29N3O2S
SMILES:   S1CC(N(C(=O)C)C12CCN(CC2)C)C(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C20H29N3O2S/c1-5-16-8-6-7-14(2)18(16)21-19(25)17-13-26-20(23(17)15(3)24)9-11-22(4)12-10-20/h6-8,17H,5,9-13H2,1-4H3,(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=320.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -4.14402  SlogP: 2.88169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161457  Sterimol/B1: 2.27551  Sterimol/B2: 3.81618  Sterimol/B3: 4.5923
  Sterimol/B4: 7.77638  Sterimol/L: 15.0737 
 
 Surface and Volume Properties
  Accessible surface: 580.042  Positive charged surface: 426.223  Negative charged surface: 153.819  Volume: 359.375
  Hydrophobic surface: 506.951  Hydrophilic surface: 73.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01067004
CHEMDIV-ZINC06943397