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ENAMINE-ZINC03283442

 MMsINC code: MMs01349272
Type: Neutral
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)=149.579 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: 0.0425624  Sterimol/B1: 3.99525  Sterimol/B2: 4.1951  Sterimol/B3: 4.41162
  Sterimol/B4: 9.33679  Sterimol/L: 17.7863 
 
 Surface and Volume Properties
  Accessible surface: 685.346  Positive charged surface: 380.189  Negative charged surface: 305.157  Volume: 396.5
  Hydrophobic surface: 632.778  Hydrophilic surface: 52.568
 
 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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Ions/Tautomers related molecules


MMs01349273
ENAMINE-ZINC03283442