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CHEMBLOCK-ZINC00710022

 MMsINC code: MMs00507270
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1C(ON(CC1COc1ccccc1)C(=O)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H26N2O4/c1-26(2)21-15-13-20(14-16-21)25-30-23(18-29-22-11-7-4-8-12-22)17-27(31-25)24(28)19-9-5-3-6-10-19/h3-16,23,25H,17-18H2,1-2H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.39182  SlogP: 4.3985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376377  Sterimol/B1: 3.34995  Sterimol/B2: 3.40329  Sterimol/B3: 3.51181
  Sterimol/B4: 12.2278  Sterimol/L: 17.8917 
 
 Surface and Volume Properties
  Accessible surface: 718.917  Positive charged surface: 462.24  Negative charged surface: 256.677  Volume: 409.5
  Hydrophobic surface: 671.852  Hydrophilic surface: 47.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.