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


CHEMDIV-ZINC04674605

 MMsINC code: MMs00941327
Type: Neutral
Formula: C24H31N5O
SMILES:   O1CCN(CC1)CCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CCCCC
InChI:   InChI=1/C24H31N5O/c1-3-4-5-8-19-18(2)20(17-25)24-27-21-9-6-7-10-22(21)29(24)23(19)26-11-12-28-13-15-30-16-14-28/h6-7,9-10,26H,3-5,8,11-16H2,1-2H3

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)=134.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -5.53746  SlogP: 4.01768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964695  Sterimol/B1: 2.16508  Sterimol/B2: 3.57929  Sterimol/B3: 3.59816
  Sterimol/B4: 11.7931  Sterimol/L: 13.702 
 
 Surface and Volume Properties
  Accessible surface: 697.304  Positive charged surface: 485.38  Negative charged surface: 211.925  Volume: 416.75
  Hydrophobic surface: 554.476  Hydrophilic surface: 142.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00941328
CHEMDIV-ZINC04674605