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IFLAB-ZINC02722358

 MMsINC code: MMs02002088
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(Nc1ccc(OCC)cc1)N(Cc1ccncc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H28N4OS/c1-3-31-22-10-8-21(9-11-22)29-26(32)30(18-20-12-15-27-16-13-20)17-14-23-19(2)28-25-7-5-4-6-24(23)25/h4-13,15-16,28H,3,14,17-18H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.603 g/mol  logS: -6.09579  SlogP: 5.97809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490912  Sterimol/B1: 3.70014  Sterimol/B2: 3.85991  Sterimol/B3: 3.96016
  Sterimol/B4: 8.94283  Sterimol/L: 21.4805 
 
 Surface and Volume Properties
  Accessible surface: 752.521  Positive charged surface: 486.51  Negative charged surface: 260.594  Volume: 440
  Hydrophobic surface: 631.545  Hydrophilic surface: 120.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.