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CHEMBRIDGE-ZINC02819078

 MMsINC code: MMs00718472
Type: Neutral
Formula: C22H21NO3
SMILES:   O=C1N(CCCOC)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C22H21NO3/c1-26-12-6-11-23-21(24)19-17-13-7-2-3-8-14(13)18(20(19)22(23)25)16-10-5-4-9-15(16)17/h2-5,7-10,17-20H,6,11-12H2,1H3/t17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.7033  SlogP: 2.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112323  Sterimol/B1: 3.907  Sterimol/B2: 4.24334  Sterimol/B3: 4.40518
  Sterimol/B4: 6.54185  Sterimol/L: 16.1567 
 
 Surface and Volume Properties
  Accessible surface: 598.93  Positive charged surface: 393.213  Negative charged surface: 205.717  Volume: 334.75
  Hydrophobic surface: 522.937  Hydrophilic surface: 75.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.