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PUBCHEM-ZINC05850853

 MMsINC code: MMs03416656
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC(=O)C(NC(=O)Cc1ccccc1)CCCCNC(=O)Cc1ccccc1
InChI:   InChI=1/C22H26N2O4/c25-20(15-17-9-3-1-4-10-17)23-14-8-7-13-19(22(27)28)24-21(26)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,23,25)(H,24,26)(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.19557  SlogP: 2.32764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335241  Sterimol/B1: 3.47313  Sterimol/B2: 3.475  Sterimol/B3: 3.89142
  Sterimol/B4: 8.9447  Sterimol/L: 21.15 
 
 Surface and Volume Properties
  Accessible surface: 729.786  Positive charged surface: 469.098  Negative charged surface: 260.688  Volume: 379.125
  Hydrophobic surface: 569.221  Hydrophilic surface: 160.565
 
 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


MMs03416657
PUBCHEM-ZINC05850853