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


IBS-ZINC01754501

 MMsINC code: MMs01772827
Type: Tautomer
Formula: C27H30N4O5
SMILES:   O=C1C(C(=O)c2c(C)c([nH]c2C)C(OCC)=O)C(N(CCCn2ccnc2)C1=O)c1cc
c(cc1)C
InChI:   InChI=1/C27H30N4O5/c1-5-36-27(35)22-17(3)20(18(4)29-22)24(32)21-23(19-9-7-16(2)8-10-19)31(26(34)25(21)33)13-6-12-30-14-11-28-15-30/h7-11,14-15,21,23,29H,5-6,12-13H2,1-4H3/t21-,23+/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)=84.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.56 g/mol  logS: -4.50814  SlogP: 3.71686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516977  Sterimol/B1: 2.93159  Sterimol/B2: 4.90888  Sterimol/B3: 5.47938
  Sterimol/B4: 6.67369  Sterimol/L: 21.6404 
 
 Surface and Volume Properties
  Accessible surface: 778.162  Positive charged surface: 511.158  Negative charged surface: 267.004  Volume: 472.25
  Hydrophobic surface: 563.571  Hydrophilic surface: 214.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01772826
IBS-ZINC01754501