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ENAMINE-ZINC03885050

 MMsINC code: MMs01526949
Type: Neutral
Formula: C25H25NO2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H25NO2/c1-25(2,3)18-13-11-16(12-14-18)15-17-7-6-9-20-22(24(27)28)19-8-4-5-10-21(19)26-23(17)20/h4-5,8,10-15H,6-7,9H2,1-3H3,(H,27,28)/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -6.9532  SlogP: 6.10737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038091  Sterimol/B1: 3.17439  Sterimol/B2: 3.95681  Sterimol/B3: 4.19845
  Sterimol/B4: 6.45738  Sterimol/L: 18.2424 
 
 Surface and Volume Properties
  Accessible surface: 641.126  Positive charged surface: 389.224  Negative charged surface: 247.044  Volume: 375.25
  Hydrophobic surface: 491.77  Hydrophilic surface: 149.356
 
 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


MMs01526950
ENAMINE-ZINC03885050