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PUBCHEM-ZINC05689778

 MMsINC code: MMs03349670
Type: Neutral
Formula: C26H21N3O2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)\C(\CN(C2)Cc1ccccc1)=C/c1ccncc1
InChI:   InChI=1/C26H21N3O2/c30-26(31)24-21-8-4-5-9-23(21)28-25-20(14-18-10-12-27-13-11-18)16-29(17-22(24)25)15-19-6-2-1-3-7-19/h1-14H,15-17H2,(H,30,31)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -4.88266  SlogP: 5.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871507  Sterimol/B1: 3.13201  Sterimol/B2: 3.9317  Sterimol/B3: 5.17341
  Sterimol/B4: 7.33168  Sterimol/L: 16.5174 
 
 Surface and Volume Properties
  Accessible surface: 638.928  Positive charged surface: 389.129  Negative charged surface: 245.259  Volume: 393
  Hydrophobic surface: 514.224  Hydrophilic surface: 124.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.