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CHEMBLOCK-ZINC03625444

 MMsINC code: MMs00538846
Type: Neutral
Formula: C25H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)\C=C\c1ccccc1
InChI:   InChI=1/C25H19NO2/c1-17-7-14-23-21(15-17)22(25(27)28)16-24(26-23)20-12-10-19(11-13-20)9-8-18-5-3-2-4-6-18/h2-16H,1H3,(H,27,28)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -7.6861  SlogP: 6.07882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00111762  Sterimol/B1: 2.10961  Sterimol/B2: 2.51235  Sterimol/B3: 3.91803
  Sterimol/B4: 6.78046  Sterimol/L: 21.6034 
 
 Surface and Volume Properties
  Accessible surface: 662.81  Positive charged surface: 337.775  Negative charged surface: 313.852  Volume: 365.375
  Hydrophobic surface: 555.12  Hydrophilic surface: 107.69
 
 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


MMs00538847
CHEMBLOCK-ZINC03625444