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IFLAB-ZINC02722571

 MMsINC code: MMs02002178
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C26H28N4OS/c1-18-5-4-6-21(15-18)29-26(32)30(17-20-9-12-27-13-10-20)14-11-23-19(2)28-25-8-7-22(31-3)16-24(23)25/h4-10,12-13,15-16,28H,11,14,17H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.603 g/mol  logS: -6.2425  SlogP: 5.89641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744652  Sterimol/B1: 2.32112  Sterimol/B2: 4.05834  Sterimol/B3: 6.08878
  Sterimol/B4: 8.51993  Sterimol/L: 18.9137 
 
 Surface and Volume Properties
  Accessible surface: 740.062  Positive charged surface: 497.176  Negative charged surface: 238.423  Volume: 444.875
  Hydrophobic surface: 643.848  Hydrophilic surface: 96.214
 
 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.