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COMGENEX-ZINC04526294

 MMsINC code: MMs01144709
Type: Neutral
Formula: C19H29N3O2S
SMILES:   S1CC(=O)N(c2c1cccc2)CC(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C19H29N3O2S/c1-4-21(5-2)12-8-9-15(3)20-18(23)13-22-16-10-6-7-11-17(16)25-14-19(22)24/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3,(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.526 g/mol  logS: -4.10685  SlogP: 2.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835822  Sterimol/B1: 1.98309  Sterimol/B2: 5.592  Sterimol/B3: 5.89114
  Sterimol/B4: 6.25905  Sterimol/L: 16.4774 
 
 Surface and Volume Properties
  Accessible surface: 668.43  Positive charged surface: 450.657  Negative charged surface: 217.772  Volume: 365.125
  Hydrophobic surface: 494.337  Hydrophilic surface: 174.093
 
 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


MMs01144710
COMGENEX-ZINC04526294