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ASINEX-ZINC04161997

 MMsINC code: MMs00313084
Type: Ionized
Formula: C21H33N4O3S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](C)C)NCCCOC
InChI:   InChI=1/C21H32N4O3S/c1-24(2)10-6-11-25(21(29)22-9-5-12-27-3)15-17-13-16-7-8-18(28-4)14-19(16)23-20(17)26/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -4.05622  SlogP: 0.7783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755151  Sterimol/B1: 3.68355  Sterimol/B2: 3.69278  Sterimol/B3: 5.0867
  Sterimol/B4: 11.56  Sterimol/L: 19.7101 
 
 Surface and Volume Properties
  Accessible surface: 768.282  Positive charged surface: 615.306  Negative charged surface: 152.976  Volume: 426.75
  Hydrophobic surface: 579.883  Hydrophilic surface: 188.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00313083
ASINEX-ZINC04161997