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


CHEMDIV-ZINC02714959

MMsINC code: MMs00885437

Type: Neutral
Formula: C25H28N4
SMILES:   n1cnc2n(cc(c2c1N(CCC)CCC)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H28N4/c1-4-14-28(15-5-2)24-23-22(20-11-7-6-8-12-20)17-29(25(23)27-18-26-24)21-13-9-10-19(3)16-21/h6-13,16-18H,4-5,14-15H2,1-3H3

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)=136.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.527 g/mol  logS: -7.7295  SlogP: 6.02232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185537  Sterimol/B1: 2.44037  Sterimol/B2: 2.47833  Sterimol/B3: 7.31362
  Sterimol/B4: 9.56811  Sterimol/L: 16.4233 
 
 Surface and Volume Properties
  Accessible surface: 676.573  Positive charged surface: 451.991  Negative charged surface: 222.715  Volume: 406.75
  Hydrophobic surface: 575.676  Hydrophilic surface: 100.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.