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CHEMDIV-ZINC03039342

MMsINC code: MMs00906662

Type: Neutral
Formula: C25H36N2O4
SMILES:   O(C)c1cc(ccc1OC)C1N(C2CCCCC2)C(=O)CN(C1=O)C1CCCCCC1
InChI:   InChI=1/C25H36N2O4/c1-30-21-15-14-18(16-22(21)31-2)24-25(29)26(19-10-6-3-4-7-11-19)17-23(28)27(24)20-12-8-5-9-13-20/h14-16,19-20,24H,3-13,17H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=164.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.573 g/mol  logS: -5.1987  SlogP: 4.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197025  Sterimol/B1: 1.969  Sterimol/B2: 2.47592  Sterimol/B3: 7.57907
  Sterimol/B4: 11.2847  Sterimol/L: 15.671 
 
 Surface and Volume Properties
  Accessible surface: 704.477  Positive charged surface: 569.338  Negative charged surface: 135.138  Volume: 427.625
  Hydrophobic surface: 650.022  Hydrophilic surface: 54.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.