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


CHEMDIV-ZINC06807152

 MMsINC code: MMs01034635
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C(N1CCC(CC1)C(=O)NC(CC)C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C24H29N5O2/c1-3-18(2)26-22(30)19-11-15-28(16-12-19)24(31)21-17-25-29(20-9-5-4-6-10-20)23(21)27-13-7-8-14-27/h4-10,13-14,17-19H,3,11-12,15-16H2,1-2H3,(H,26,30)/t18-/m1/s1

Download   format file 
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)=93.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -3.3889  SlogP: 3.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683026  Sterimol/B1: 3.45367  Sterimol/B2: 3.53017  Sterimol/B3: 4.86191
  Sterimol/B4: 6.90466  Sterimol/L: 20.3787 
 
 Surface and Volume Properties
  Accessible surface: 711.495  Positive charged surface: 459.514  Negative charged surface: 251.982  Volume: 416.25
  Hydrophobic surface: 580.227  Hydrophilic surface: 131.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.