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PUBCHEM-ZINC06228648

 MMsINC code: MMs03623698
Type: Neutral
Formula: C22H27N3O3
SMILES:   OC(=O)C(NC(=O)NC1CCN(CC1)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H27N3O3/c26-21(27)20(15-17-7-3-1-4-8-17)24-22(28)23-19-11-13-25(14-12-19)16-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,26,27)(H2,23,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.64771  SlogP: 2.91247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500361  Sterimol/B1: 2.49832  Sterimol/B2: 3.24072  Sterimol/B3: 4.03098
  Sterimol/B4: 8.91868  Sterimol/L: 18.5232 
 
 Surface and Volume Properties
  Accessible surface: 685.86  Positive charged surface: 444.51  Negative charged surface: 241.349  Volume: 379.125
  Hydrophobic surface: 552.031  Hydrophilic surface: 133.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.