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ASINEX-ZINC04160490

 MMsINC code: MMs00311955
Type: Ionized
Formula: C21H31N4O3S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCC[NH+](C)C)NCCCC
InChI:   InChI=1/C21H30N4O3S/c1-4-5-7-22-21(29)25(9-6-8-24(2)3)13-16-10-15-11-18-19(28-14-27-18)12-17(15)23-20(16)26/h10-12H,4-9,13-14H2,1-3H3,(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)=28.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -4.66073  SlogP: 1.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145276  Sterimol/B1: 3.0878  Sterimol/B2: 3.56308  Sterimol/B3: 6.64536
  Sterimol/B4: 9.03463  Sterimol/L: 18.7674 
 
 Surface and Volume Properties
  Accessible surface: 714.243  Positive charged surface: 544.552  Negative charged surface: 169.691  Volume: 415.875
  Hydrophobic surface: 478.275  Hydrophilic surface: 235.968
 
 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:


MMs00311954
ASINEX-ZINC04160490