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ENAMINE-ZINC06541362

 MMsINC code: MMs01669285
Type: Neutral
Formula: C25H25N3OS
SMILES:   S(C(c1ccccc1)c1ccccc1)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H25N3OS/c1-18(2)28-24(21-14-16-22(29-3)17-15-21)26-27-25(28)30-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,23H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.561 g/mol  logS: -8.42679  SlogP: 6.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820715  Sterimol/B1: 2.35637  Sterimol/B2: 4.18005  Sterimol/B3: 4.5387
  Sterimol/B4: 9.16284  Sterimol/L: 19.9275 
 
 Surface and Volume Properties
  Accessible surface: 697.214  Positive charged surface: 421.09  Negative charged surface: 276.124  Volume: 414.25
  Hydrophobic surface: 614.941  Hydrophilic surface: 82.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.