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ENAMINE-ZINC03885010

 MMsINC code: MMs01526890
Type: Neutral
Formula: C23H22N2O2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H22N2O2/c1-25(2)17-12-10-15(11-13-17)14-16-6-5-8-19-21(23(26)27)18-7-3-4-9-20(18)24-22(16)19/h3-4,7,9-14H,5-6,8H2,1-2H3,(H,26,27)/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -4.86103  SlogP: 4.87587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352248  Sterimol/B1: 2.59021  Sterimol/B2: 4.20975  Sterimol/B3: 4.63659
  Sterimol/B4: 5.92992  Sterimol/L: 18.332 
 
 Surface and Volume Properties
  Accessible surface: 631.241  Positive charged surface: 417.953  Negative charged surface: 208.063  Volume: 353
  Hydrophobic surface: 530.286  Hydrophilic surface: 100.955
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01526891
ENAMINE-ZINC03885010