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ASINEX-ZINC04133248

 MMsINC code: MMs00309019
Type: Ionized
Formula: C20H31N4O3S+
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)NCCC[NH+](C)C
InChI:   InChI=1/C20H30N4O3S/c1-23(2)9-4-8-21-20(28)24(10-5-11-25)14-16-12-15-13-17(27-3)6-7-18(15)22-19(16)26/h6-7,12-13,25H,4-5,8-11,14H2,1-3H3,(H,21,28)(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -3.71104  SlogP: 0.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895088  Sterimol/B1: 4.76558  Sterimol/B2: 5.62832  Sterimol/B3: 5.66251
  Sterimol/B4: 6.01191  Sterimol/L: 19.2225 
 
 Surface and Volume Properties
  Accessible surface: 719.924  Positive charged surface: 556.083  Negative charged surface: 163.84  Volume: 405.25
  Hydrophobic surface: 489.1  Hydrophilic surface: 230.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00309018
ASINEX-ZINC04133248