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CHEMBRIDGE-ZINC01006281

MMsINC code: MMs00651737

Type: Neutral
Formula: C21H19NO
SMILES:   O=C(Nc1ccc(cc1C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H19NO/c1-15-8-13-20(16(2)14-15)22-21(23)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.389 g/mol  logS: -6.41564  SlogP: 5.22274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104674  Sterimol/B1: 2.69482  Sterimol/B2: 2.76328  Sterimol/B3: 3.64444
  Sterimol/B4: 5.0184  Sterimol/L: 19.3962 
 
 Surface and Volume Properties
  Accessible surface: 580.946  Positive charged surface: 305.666  Negative charged surface: 265.327  Volume: 313.625
  Hydrophobic surface: 548.671  Hydrophilic surface: 32.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.