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CHEMBRIDGE-ZINC02841477

MMsINC code: MMs00724573

Type: Neutral
Formula: C21H17NO
SMILES:   O=C(C)c1cc2c3c(n(c2cc1)Cc1ccccc1)cccc3
InChI:   InChI=1/C21H17NO/c1-15(23)17-11-12-21-19(13-17)18-9-5-6-10-20(18)22(21)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -5.49564  SlogP: 5.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943946  Sterimol/B1: 3.32163  Sterimol/B2: 4.02183  Sterimol/B3: 4.49825
  Sterimol/B4: 7.99383  Sterimol/L: 14.5985 
 
 Surface and Volume Properties
  Accessible surface: 541.237  Positive charged surface: 281.564  Negative charged surface: 247.751  Volume: 306
  Hydrophobic surface: 490.108  Hydrophilic surface: 51.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.