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


CHEMDIV-ZINC04571773

 MMsINC code: MMs00938135
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)Cc1c2c([nH]c1)cccc2)C(=O)NCCCOCC
InChI:   InChI=1/C24H29N3O4/c1-3-31-14-6-13-25-24(29)23(17-9-11-19(30-2)12-10-17)27-22(28)15-18-16-26-21-8-5-4-7-20(18)21/h4-5,7-12,16,23,26H,3,6,13-15H2,1-2H3,(H,25,29)(H,27,28)/t23-/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)=91.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.54485  SlogP: 3.21477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504696  Sterimol/B1: 3.35736  Sterimol/B2: 4.47251  Sterimol/B3: 4.65514
  Sterimol/B4: 10.6445  Sterimol/L: 21.755 
 
 Surface and Volume Properties
  Accessible surface: 788.282  Positive charged surface: 554.209  Negative charged surface: 230.476  Volume: 423.125
  Hydrophobic surface: 641.791  Hydrophilic surface: 146.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.