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


CHEMDIV-ZINC04961756

 MMsINC code: MMs00974609
Type: Neutral
Formula: C21H28N4O3
SMILES:   O1c2c(cc(cc2)C)-c2n(ncc2C1=O)CC(=O)NCCN(CCC)CCC
InChI:   InChI=1/C21H28N4O3/c1-4-9-24(10-5-2)11-8-22-19(26)14-25-20-16-12-15(3)6-7-18(16)28-21(27)17(20)13-23-25/h6-7,12-13H,4-5,8-11,14H2,1-3H3,(H,22,26)

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)=93.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -4.59275  SlogP: 2.89572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778754  Sterimol/B1: 2.75436  Sterimol/B2: 3.54371  Sterimol/B3: 4.77153
  Sterimol/B4: 8.87541  Sterimol/L: 16.5339 
 
 Surface and Volume Properties
  Accessible surface: 697.128  Positive charged surface: 480.521  Negative charged surface: 216.607  Volume: 382.75
  Hydrophobic surface: 527.244  Hydrophilic surface: 169.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00974610
CHEMDIV-ZINC04961756