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ENAMINE-ZINC03315383

MMsINC code: MMs01366581

Type: Neutral
Formula: C24H22N2O5
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)COC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H22N2O5/c27-22(25-12-14-26(15-13-25)23(28)21-7-4-16-30-21)17-31-24(29)20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-11,16H,12-15,17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=141.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.99446  SlogP: 3.088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00762937  Sterimol/B1: 2.84587  Sterimol/B2: 3.2464  Sterimol/B3: 3.61407
  Sterimol/B4: 5.66929  Sterimol/L: 24.3449 
 
 Surface and Volume Properties
  Accessible surface: 707.917  Positive charged surface: 393.078  Negative charged surface: 303.768  Volume: 394.5
  Hydrophobic surface: 601.836  Hydrophilic surface: 106.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.