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


CHEMDIV-ZINC06737855

 MMsINC code: MMs01006111
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCN1CCCCC1)cc2N(C)C
InChI:   InChI=1/C23H26N4O2/c1-26(2)18-14-17(24-10-13-27-11-6-3-7-12-27)19-20-21(18)25-29-23(20)16-9-5-4-8-15(16)22(19)28/h4-5,8-9,14,24H,3,6-7,10-13H2,1-2H3

Download   format file 
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)=194.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -5.07631  SlogP: 4.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398206  Sterimol/B1: 2.40906  Sterimol/B2: 2.55461  Sterimol/B3: 4.72796
  Sterimol/B4: 10.1506  Sterimol/L: 18.5019 
 
 Surface and Volume Properties
  Accessible surface: 667.597  Positive charged surface: 494.997  Negative charged surface: 167.072  Volume: 380.375
  Hydrophobic surface: 590.939  Hydrophilic surface: 76.658
 
 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


MMs01006112
CHEMDIV-ZINC06737855