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


CHEMDIV-ZINC06737894

 MMsINC code: MMs01006163
Type: Neutral
Formula: C24H28N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCCC)cc2N1CCN(CC1)CCO
InChI:   InChI=1/C24H28N4O3/c1-2-3-8-25-18-15-19(28-11-9-27(10-12-28)13-14-29)22-21-20(18)23(30)16-6-4-5-7-17(16)24(21)31-26-22/h4-7,15,25,29H,2-3,8-14H2,1H3

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)=220.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -5.31266  SlogP: 3.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436386  Sterimol/B1: 2.12947  Sterimol/B2: 3.49538  Sterimol/B3: 3.76265
  Sterimol/B4: 12.3972  Sterimol/L: 18.8161 
 
 Surface and Volume Properties
  Accessible surface: 713.879  Positive charged surface: 522.235  Negative charged surface: 187.04  Volume: 404.625
  Hydrophobic surface: 553.834  Hydrophilic surface: 160.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01006164
CHEMDIV-ZINC06737894