logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NIH-ZINC04040405

 MMsINC code: MMs02528612
Type: Tautomer
Formula: C26H31N3O7
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2c(C)c([nH]c2C)C(OC)=O)=C(O)C1=O)c1c
cccc1OC
InChI:   InChI=1/C26H31N3O7/c1-15-19(16(2)27-21(15)26(33)35-4)23(30)20-22(17-7-5-6-8-18(17)34-3)29(25(32)24(20)31)10-9-28-11-13-36-14-12-28/h5-8,22,27,31H,9-14H2,1-4H3/t22-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=135.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.548 g/mol  logS: -3.55408  SlogP: 2.43274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109769  Sterimol/B1: 2.22392  Sterimol/B2: 5.48402  Sterimol/B3: 5.91321
  Sterimol/B4: 7.76635  Sterimol/L: 20.6655 
 
 Surface and Volume Properties
  Accessible surface: 754.142  Positive charged surface: 569.376  Negative charged surface: 184.766  Volume: 463.875
  Hydrophobic surface: 581.014  Hydrophilic surface: 173.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02528610
NIH-ZINC04040405