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IBS-ZINC04703560

 MMsINC code: MMs01889157
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1CCN(CC1)c1ccc(NCc2cc(OCc3ccccc3)ccc2)cc1C(O)=O
InChI:   InChI=1/C25H26N2O4/c28-25(29)23-16-21(9-10-24(23)27-11-13-30-14-12-27)26-17-20-7-4-8-22(15-20)31-18-19-5-2-1-3-6-19/h1-10,15-16,26H,11-14,17-18H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -4.95581  SlogP: 4.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586624  Sterimol/B1: 2.32257  Sterimol/B2: 3.46432  Sterimol/B3: 6.08646
  Sterimol/B4: 8.56229  Sterimol/L: 21.287 
 
 Surface and Volume Properties
  Accessible surface: 739.906  Positive charged surface: 493.809  Negative charged surface: 246.096  Volume: 410.75
  Hydrophobic surface: 607.405  Hydrophilic surface: 132.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.