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PUBCHEM-ZINC03096312

 MMsINC code: MMs02993009
Type: Neutral
Formula: C22H21NO2
SMILES:   O(Cc1ccccc1)CCNC(=O)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C22H21NO2/c24-22(23-13-14-25-15-16-5-2-1-3-6-16)20-12-11-18-10-9-17-7-4-8-19(20)21(17)18/h1-8,11-12H,9-10,13-15H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -6.16523  SlogP: 4.15134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661842  Sterimol/B1: 2.70215  Sterimol/B2: 2.72593  Sterimol/B3: 4.93295
  Sterimol/B4: 7.6189  Sterimol/L: 16.7166 
 
 Surface and Volume Properties
  Accessible surface: 625.301  Positive charged surface: 390.538  Negative charged surface: 224.763  Volume: 334.5
  Hydrophobic surface: 582.537  Hydrophilic surface: 42.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.