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


NIH-ZINC04040062

 MMsINC code: MMs02528563
Type: Tautomer
Formula: C25H31N3O7
SMILES:   O(C)c1c(cccc1OC)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([n
H]c1C)C(OC)=O
InChI:   InChI=1/C25H31N3O7/c1-13-17(14(2)26-19(13)25(32)35-7)21(29)18-20(15-9-8-10-16(33-5)23(15)34-6)28(12-11-27(3)4)24(31)22(18)30/h8-10,20,26,29H,11-12H2,1-7H3/b21-18-/t20-/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)=122.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.537 g/mol  logS: -3.31298  SlogP: 2.51414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257433  Sterimol/B1: 3.8976  Sterimol/B2: 4.52857  Sterimol/B3: 6.70453
  Sterimol/B4: 7.04222  Sterimol/L: 16.7446 
 
 Surface and Volume Properties
  Accessible surface: 693.591  Positive charged surface: 526.764  Negative charged surface: 166.827  Volume: 458.625
  Hydrophobic surface: 534.513  Hydrophilic surface: 159.078
 
 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:


MMs02528562
NIH-ZINC04040062