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PUBCHEM-ZINC00713056

 MMsINC code: MMs02732336
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)Nc1nccc(c1)C)C)c1ccccc1
InChI:   InChI=1/C22H21N3O3/c1-15-11-12-23-20(13-15)25-22(27)17-7-6-8-18(14-17)24-21(26)16(2)28-19-9-4-3-5-10-19/h3-14,16H,1-2H3,(H,24,26)(H,23,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.25593  SlogP: 4.04832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261918  Sterimol/B1: 2.87998  Sterimol/B2: 4.23389  Sterimol/B3: 4.31636
  Sterimol/B4: 6.86163  Sterimol/L: 21.4619 
 
 Surface and Volume Properties
  Accessible surface: 679.057  Positive charged surface: 406.244  Negative charged surface: 272.813  Volume: 363.75
  Hydrophobic surface: 562.717  Hydrophilic surface: 116.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.