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


NIH-ZINC04040062

 MMsINC code: MMs02528565
Type: Tautomer
Formula: C25H31N3O7
SMILES:   O(C)c1c(cccc1OC)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]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/h8-10,18,20,26H,11-12H2,1-7H3/t18-,20-/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)=155.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.537 g/mol  logS: -3.21132  SlogP: 2.04394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167377  Sterimol/B1: 3.36964  Sterimol/B2: 6.30284  Sterimol/B3: 6.49729
  Sterimol/B4: 6.61395  Sterimol/L: 19.5203 
 
 Surface and Volume Properties
  Accessible surface: 740.886  Positive charged surface: 575.656  Negative charged surface: 165.23  Volume: 454.25
  Hydrophobic surface: 593.381  Hydrophilic surface: 147.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02528562
NIH-ZINC04040062