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ENAMINE-ZINC03226656

 MMsINC code: MMs01316496
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C\c1ccc(N(Cc2ccccc2)CC)cc1
InChI:   InChI=1/C25H27N3O3/c1-4-28(18-20-8-6-5-7-9-20)22-13-10-19(11-14-22)17-26-27-25(29)21-12-15-23(30-2)24(16-21)31-3/h5-17H,4,18H2,1-3H3,(H,27,29)/b26-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.66143  SlogP: 4.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325632  Sterimol/B1: 2.26732  Sterimol/B2: 2.50513  Sterimol/B3: 5.28543
  Sterimol/B4: 8.43874  Sterimol/L: 21.9025 
 
 Surface and Volume Properties
  Accessible surface: 746.323  Positive charged surface: 503.214  Negative charged surface: 243.109  Volume: 422.125
  Hydrophobic surface: 616.633  Hydrophilic surface: 129.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01316497
ENAMINE-ZINC03226656