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PUBCHEM-ZINC06263225

 MMsINC code: MMs03645777
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(CC(=O)NNC(=O)CCC(=O)Nc1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H25N3O4/c1-15(2)16-8-10-18(11-9-16)28-14-21(27)24-23-20(26)13-12-19(25)22-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -5.15695  SlogP: 2.7551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106953  Sterimol/B1: 2.46139  Sterimol/B2: 2.72075  Sterimol/B3: 4.72335
  Sterimol/B4: 5.59076  Sterimol/L: 25.2906 
 
 Surface and Volume Properties
  Accessible surface: 733.759  Positive charged surface: 462.328  Negative charged surface: 271.431  Volume: 372.125
  Hydrophobic surface: 526.571  Hydrophilic surface: 207.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.