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ENAMINE-ZINC03283442

 MMsINC code: MMs01349273
Type: Tautomer
Formula: C26H24N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1cc(C)c(cc1)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C26H24N2O2/c1-16-9-11-20(13-18(16)3)27-15-24-22-7-5-6-8-23(22)25(29)28(26(24)30)21-12-10-17(2)19(4)14-21/h5-15,27H,1-4H3/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -7.52723  SlogP: 5.56028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042767  Sterimol/B1: 2.28653  Sterimol/B2: 3.53884  Sterimol/B3: 4.51047
  Sterimol/B4: 9.74983  Sterimol/L: 19.194 
 
 Surface and Volume Properties
  Accessible surface: 683.138  Positive charged surface: 381.233  Negative charged surface: 301.905  Volume: 396.875
  Hydrophobic surface: 620.899  Hydrophilic surface: 62.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01349272
ENAMINE-ZINC03283442