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COMGENEX-ZINC06712419

 MMsINC code: MMs01191861
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(CC2OCCC2)C(=O)CC)c(N(C)C)cc1
InChI:   InChI=1/C22H29N3O3S/c1-4-21(26)25(15-18-7-5-11-28-18)14-16-13-17(9-10-19(16)24(2)3)23-22(27)20-8-6-12-29-20/h6,8-10,12-13,18H,4-5,7,11,14-15H2,1-3H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.03324  SlogP: 4.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23528  Sterimol/B1: 2.05974  Sterimol/B2: 2.73892  Sterimol/B3: 8.79446
  Sterimol/B4: 9.72391  Sterimol/L: 17.016 
 
 Surface and Volume Properties
  Accessible surface: 722.042  Positive charged surface: 496.321  Negative charged surface: 225.722  Volume: 407.375
  Hydrophobic surface: 631.704  Hydrophilic surface: 90.338
 
 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: no related molecules available.