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


CHEMDIV-ZINC05150829

 MMsINC code: MMs00992989
Type: Neutral
Formula: C24H31N5O
SMILES:   O=C(NCCN1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C24H31N5O/c1-17-21(11-12-22(30)25-13-16-28-14-7-8-15-28)18(2)26-24-23(17)19(3)27-29(24)20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-16H2,1-3H3,(H,25,30)

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)=115.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -5.00488  SlogP: 3.49033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418846  Sterimol/B1: 2.89467  Sterimol/B2: 3.02334  Sterimol/B3: 4.92606
  Sterimol/B4: 7.91467  Sterimol/L: 21.862 
 
 Surface and Volume Properties
  Accessible surface: 745.943  Positive charged surface: 508.958  Negative charged surface: 230.928  Volume: 417.125
  Hydrophobic surface: 681.768  Hydrophilic surface: 64.175
 
 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


MMs00992990
CHEMDIV-ZINC05150829