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PUBCHEM-ZINC06182382

 MMsINC code: MMs03585011
Type: Ionized
Formula: C26H27N4OS+
SMILES:   s1cccc1C([NH+]1CCCC1)C(NC(=O)c1cc(nc2c1cccc2)-c1ncccc1)C
InChI:   InChI=1/C26H26N4OS/c1-18(25(24-12-8-16-32-24)30-14-6-7-15-30)28-26(31)20-17-23(22-11-4-5-13-27-22)29-21-10-3-2-9-19(20)21/h2-5,8-13,16-18,25H,6-7,14-15H2,1H3,(H,28,31)/p+1/t18-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.595 g/mol  logS: -5.55305  SlogP: 3.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707157  Sterimol/B1: 2.48343  Sterimol/B2: 4.71258  Sterimol/B3: 6.28103
  Sterimol/B4: 9.39484  Sterimol/L: 16.7252 
 
 Surface and Volume Properties
  Accessible surface: 700.085  Positive charged surface: 446.425  Negative charged surface: 247.958  Volume: 438
  Hydrophobic surface: 605.381  Hydrophilic surface: 94.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03585010
PUBCHEM-ZINC06182382