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PUBCHEM-ZINC04704017

 MMsINC code: MMs03161139
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CCCNC(=O)C(NC(=O)c1ccc(cc1)CC)Cc1ccccc1)C
InChI:   InChI=1/C22H28N2O3/c1-3-17-10-12-19(13-11-17)21(25)24-20(16-18-8-5-4-6-9-18)22(26)23-14-7-15-27-2/h4-6,8-13,20H,3,7,14-16H2,1-2H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.8665  SlogP: 2.74274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311041  Sterimol/B1: 2.22774  Sterimol/B2: 2.46931  Sterimol/B3: 4.02202
  Sterimol/B4: 10.2862  Sterimol/L: 20.8919 
 
 Surface and Volume Properties
  Accessible surface: 689.783  Positive charged surface: 487.957  Negative charged surface: 201.826  Volume: 379.5
  Hydrophobic surface: 596.935  Hydrophilic surface: 92.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.