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CHEMDIV-ZINC03958798

 MMsINC code: MMs00921835
Type: Neutral
Formula: C20H27N3O2S
SMILES:   S(CC(=O)NCC1N(CCC1)CC)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C20H27N3O2S/c1-3-22-11-7-8-15(22)13-21-19(24)14-26-18-12-20(25)23(4-2)17-10-6-5-9-16(17)18/h5-6,9-10,12,15H,3-4,7-8,11,13-14H2,1-2H3,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.44389  SlogP: 2.7277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360122  Sterimol/B1: 2.16638  Sterimol/B2: 2.63535  Sterimol/B3: 4.97531
  Sterimol/B4: 7.63563  Sterimol/L: 18.7255 
 
 Surface and Volume Properties
  Accessible surface: 655.987  Positive charged surface: 441.552  Negative charged surface: 214.435  Volume: 369.25
  Hydrophobic surface: 513.447  Hydrophilic surface: 142.54
 
 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


MMs00921836
CHEMDIV-ZINC03958798