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ASINEX-ZINC04888565

 MMsINC code: MMs00395070
Type: Neutral
Formula: C18H27N3O2S
SMILES:   S=C(NCC(C)C)N1CCC(NC(=O)c2cc(OC)ccc2)CC1
InChI:   InChI=1/C18H27N3O2S/c1-13(2)12-19-18(24)21-9-7-15(8-10-21)20-17(22)14-5-4-6-16(11-14)23-3/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,19,24)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -4.2259  SlogP: 2.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442997  Sterimol/B1: 2.48221  Sterimol/B2: 2.79724  Sterimol/B3: 4.79599
  Sterimol/B4: 6.88339  Sterimol/L: 20.5834 
 
 Surface and Volume Properties
  Accessible surface: 649.61  Positive charged surface: 446.785  Negative charged surface: 202.825  Volume: 350.75
  Hydrophobic surface: 499.357  Hydrophilic surface: 150.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.