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


CHEMBLOCK-ZINC04751824

 MMsINC code: MMs00576964
Type: Neutral
Formula: C24H23N3O4
SMILES:   O=C1NC(N(c2nc(cc(c12)COC)C)Cc1ccccc1)c1ccccc1C(O)=O
InChI:   InChI=1/C24H23N3O4/c1-15-12-17(14-31-2)20-22(25-15)27(13-16-8-4-3-5-9-16)21(26-23(20)28)18-10-6-7-11-19(18)24(29)30/h3-12,21H,13-14H2,1-2H3,(H,26,28)(H,29,30)/t21-/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)=138.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.4759  SlogP: 4.31172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205704  Sterimol/B1: 2.31235  Sterimol/B2: 3.36949  Sterimol/B3: 6.11716
  Sterimol/B4: 8.95416  Sterimol/L: 16.8372 
 
 Surface and Volume Properties
  Accessible surface: 652.693  Positive charged surface: 430.998  Negative charged surface: 221.696  Volume: 388.25
  Hydrophobic surface: 512.233  Hydrophilic surface: 140.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00576965
CHEMBLOCK-ZINC04751824