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CHEMBLOCK-ZINC01438214

 MMsINC code: MMs00525548
Type: Neutral
Formula: C25H19NO
SMILES:   O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H19NO/c27-24-16-22(20-12-10-18(11-13-20)17-6-2-1-3-7-17)25-21-9-5-4-8-19(21)14-15-23(25)26-24/h1-15,22H,16H2,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.433 g/mol  logS: -7.59948  SlogP: 5.9809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151892  Sterimol/B1: 3.33927  Sterimol/B2: 4.87838  Sterimol/B3: 5.31193
  Sterimol/B4: 6.49584  Sterimol/L: 15.647 
 
 Surface and Volume Properties
  Accessible surface: 595.421  Positive charged surface: 293.142  Negative charged surface: 280.973  Volume: 348.125
  Hydrophobic surface: 533.291  Hydrophilic surface: 62.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.