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NCID-ZINC05062910

 MMsINC code: MMs02434681
Type: Neutral
Formula: C22H25N3O6
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C22H25N3O6/c1-30-21(28)18(12-16-8-4-2-5-9-16)25-20(27)14-23-19(26)13-24-22(29)31-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,23,26)(H,24,29)(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.457 g/mol  logS: -4.19051  SlogP: 1.19587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302495  Sterimol/B1: 2.06376  Sterimol/B2: 3.5311  Sterimol/B3: 3.79377
  Sterimol/B4: 10.9007  Sterimol/L: 21.9099 
 
 Surface and Volume Properties
  Accessible surface: 778.426  Positive charged surface: 502.854  Negative charged surface: 275.572  Volume: 405.875
  Hydrophobic surface: 587.69  Hydrophilic surface: 190.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.