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


CHEMDIV-ZINC06901020

 MMsINC code: MMs01059043
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(NC1CCCCCC1)CCc1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C23H28N4O/c1-17-25-21-9-6-16-24-23(21)27(17)20-13-10-18(11-14-20)12-15-22(28)26-19-7-4-2-3-5-8-19/h6,9-11,13-14,16,19H,2-5,7-8,12,15H2,1H3,(H,26,28)

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)=98.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.56954  SlogP: 4.50049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280551  Sterimol/B1: 1.969  Sterimol/B2: 3.49589  Sterimol/B3: 3.77138
  Sterimol/B4: 8.41772  Sterimol/L: 21.0988 
 
 Surface and Volume Properties
  Accessible surface: 686.809  Positive charged surface: 482.636  Negative charged surface: 204.173  Volume: 383.125
  Hydrophobic surface: 612.794  Hydrophilic surface: 74.015
 
 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: no related molecules available.