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


CHEMDIV-ZINC06803908

 MMsINC code: MMs01031075
Type: Neutral
Formula: C23H24N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N2CCCCC2c2cccnc2)-c2cc(ccc12)C
InChI:   InChI=1/C23H24N4O2/c1-16-7-8-21-19(11-16)23-18(15-29-21)13-25-27(23)14-22(28)26-10-3-2-6-20(26)17-5-4-9-24-12-17/h4-5,7-9,11-13,20H,2-3,6,10,14-15H2,1H3/t20-/m1/s1

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)=136.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.0873  SlogP: 4.52802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325129  Sterimol/B1: 2.32422  Sterimol/B2: 3.67599  Sterimol/B3: 6.05261
  Sterimol/B4: 9.35598  Sterimol/L: 13.4772 
 
 Surface and Volume Properties
  Accessible surface: 601.666  Positive charged surface: 439.42  Negative charged surface: 162.246  Volume: 374.875
  Hydrophobic surface: 536.152  Hydrophilic surface: 65.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.