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


PUBCHEM-ZINC06199683

 MMsINC code: MMs03607161
Type: Neutral
Formula: C24H25N5
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)C\C=C/c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C24H25N5/c1-18-9-10-21-20(16-18)22-23(27-21)24(26-17-25-22)29-14-12-28(13-15-29)11-5-8-19-6-3-2-4-7-19/h2-10,16-17,27H,11-15H2,1H3/b8-5-

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)=144.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.499 g/mol  logS: -5.42616  SlogP: 4.25492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521468  Sterimol/B1: 3.90586  Sterimol/B2: 4.14737  Sterimol/B3: 4.28976
  Sterimol/B4: 7.81072  Sterimol/L: 18.4163 
 
 Surface and Volume Properties
  Accessible surface: 677.259  Positive charged surface: 461.002  Negative charged surface: 211.154  Volume: 384.125
  Hydrophobic surface: 576.198  Hydrophilic surface: 101.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03607162
PUBCHEM-ZINC06199683