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ASINEX-ZINC04806407

 MMsINC code: MMs00371874
Type: Ionized
Formula: C23H30N3O3S+
SMILES:   s1ccc(C)c1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C23H29N3O3S/c1-17-4-6-19(7-5-17)22(27)25-20(16-21-18(2)8-15-30-21)23(28)24-9-3-10-26-11-13-29-14-12-26/h4-8,15-16H,3,9-14H2,1-2H3,(H,24,28)(H,25,27)/p+1/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -4.85066  SlogP: 1.55724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733976  Sterimol/B1: 2.57121  Sterimol/B2: 4.11586  Sterimol/B3: 4.58392
  Sterimol/B4: 9.94853  Sterimol/L: 19.7265 
 
 Surface and Volume Properties
  Accessible surface: 754.933  Positive charged surface: 510.435  Negative charged surface: 244.498  Volume: 421.875
  Hydrophobic surface: 663.762  Hydrophilic surface: 91.171
 
 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:


MMs00371873
ASINEX-ZINC04806407