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CHEMDIV-ZINC04730908

 MMsINC code: MMs00945263
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(=O)c1ccc(NC(=O)C2N(CCC2)C(OCc2ccccc2)=O)cc1)CC
InChI:   InChI=1/C22H24N2O5/c1-2-28-21(26)17-10-12-18(13-11-17)23-20(25)19-9-6-14-24(19)22(27)29-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.75959  SlogP: 3.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481439  Sterimol/B1: 2.76308  Sterimol/B2: 3.34048  Sterimol/B3: 4.68812
  Sterimol/B4: 8.16458  Sterimol/L: 21.4771 
 
 Surface and Volume Properties
  Accessible surface: 722.045  Positive charged surface: 472.968  Negative charged surface: 249.078  Volume: 380.75
  Hydrophobic surface: 599.311  Hydrophilic surface: 122.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.