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CHEMBLOCK-ZINC04143299

 MMsINC code: MMs00543592
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(=O)C(NCCc2ccc(OC)cc2)CC1=O
InChI:   InChI=1/C23H28N2O5/c1-28-18-7-4-16(5-8-18)10-12-24-19-15-22(26)25(23(19)27)13-11-17-6-9-20(29-2)21(14-17)30-3/h4-9,14,19,24H,10-13,15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -3.65201  SlogP: 2.21464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022306  Sterimol/B1: 2.80504  Sterimol/B2: 2.95907  Sterimol/B3: 3.72102
  Sterimol/B4: 9.4019  Sterimol/L: 21.8217 
 
 Surface and Volume Properties
  Accessible surface: 747.121  Positive charged surface: 548.578  Negative charged surface: 198.543  Volume: 402.5
  Hydrophobic surface: 639.444  Hydrophilic surface: 107.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.