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


CHEMDIV-ZINC02715215

 MMsINC code: MMs00885472
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCOCCO)-c2ccccc2)cc1
InChI:   InChI=1/C24H26N4O3/c1-2-31-20-10-8-19(9-11-20)28-16-21(18-6-4-3-5-7-18)22-23(26-17-27-24(22)28)25-12-14-30-15-13-29/h3-11,16-17,29H,2,12-15H2,1H3,(H,25,26,27)

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)=116.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -6.38436  SlogP: 3.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471259  Sterimol/B1: 4.04843  Sterimol/B2: 4.42688  Sterimol/B3: 5.66184
  Sterimol/B4: 5.83706  Sterimol/L: 21.0231 
 
 Surface and Volume Properties
  Accessible surface: 718.846  Positive charged surface: 510.255  Negative charged surface: 203.935  Volume: 411.375
  Hydrophobic surface: 562.104  Hydrophilic surface: 156.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.