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


PUBCHEM-ZINC05820045

 MMsINC code: MMs03399060
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C1N(N(C(=O)C1(CCCC)CN1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H31N3O2/c1-2-3-17-25(20-26-18-11-6-12-19-26)23(29)27(21-13-7-4-8-14-21)28(24(25)30)22-15-9-5-10-16-22/h4-5,7-10,13-16H,2-3,6,11-12,17-20H2,1H3

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)=105.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.78813  SlogP: 4.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404019  Sterimol/B1: 2.92462  Sterimol/B2: 5.27785  Sterimol/B3: 5.61215
  Sterimol/B4: 8.37295  Sterimol/L: 14.6424 
 
 Surface and Volume Properties
  Accessible surface: 655.068  Positive charged surface: 439.201  Negative charged surface: 215.867  Volume: 414.5
  Hydrophobic surface: 593.222  Hydrophilic surface: 61.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03399061
PUBCHEM-ZINC05820045