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ASINEX-ZINC04161995

 MMsINC code: MMs00313080
Type: Ionized
Formula: C19H29N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](C)C)NCC
InChI:   InChI=1/C19H28N4O2S/c1-5-20-19(26)23(10-6-9-22(2)3)13-15-11-14-7-8-16(25-4)12-17(14)21-18(15)24/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,20,26)(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.533 g/mol  logS: -4.03902  SlogP: 0.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118633  Sterimol/B1: 2.17598  Sterimol/B2: 3.58626  Sterimol/B3: 4.8232
  Sterimol/B4: 11.1293  Sterimol/L: 15.8855 
 
 Surface and Volume Properties
  Accessible surface: 651.983  Positive charged surface: 496.022  Negative charged surface: 155.961  Volume: 384.75
  Hydrophobic surface: 455.93  Hydrophilic surface: 196.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00313079
ASINEX-ZINC04161995