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OTAVA-ZINC01892376

 MMsINC code: MMs02565059
Type: Neutral
Formula: C25H21NO3
SMILES:   O1c2c(cc(cc2)CC)/C(=N\c2ccc(cc2)C(OC)=O)/C=C1c1ccccc1
InChI:   InChI=1/C25H21NO3/c1-3-17-9-14-23-21(15-17)22(16-24(29-23)18-7-5-4-6-8-18)26-20-12-10-19(11-13-20)25(27)28-2/h4-16H,3H2,1-2H3/b26-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -7.83799  SlogP: 5.58987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332328  Sterimol/B1: 2.01107  Sterimol/B2: 2.57778  Sterimol/B3: 4.38435
  Sterimol/B4: 10.558  Sterimol/L: 17.4709 
 
 Surface and Volume Properties
  Accessible surface: 689.015  Positive charged surface: 423.984  Negative charged surface: 265.031  Volume: 376.875
  Hydrophobic surface: 614.83  Hydrophilic surface: 74.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02565060
OTAVA-ZINC01892376