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


IBS-ZINC06665260

 MMsINC code: MMs01964279
Type: Neutral
Formula: C22H28N4O2
SMILES:   O1CCCC1Cn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)C(C)C
InChI:   InChI=1/C22H28N4O2/c1-13(2)22(27)25-21-19(20-23-17-9-5-6-10-18(17)24-20)14(3)15(4)26(21)12-16-8-7-11-28-16/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H,23,24)(H,25,27)/t16-/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)=92.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.9206  SlogP: 4.68814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665514  Sterimol/B1: 2.19446  Sterimol/B2: 3.56983  Sterimol/B3: 3.96492
  Sterimol/B4: 10.404  Sterimol/L: 17.4123 
 
 Surface and Volume Properties
  Accessible surface: 646.619  Positive charged surface: 435.534  Negative charged surface: 211.085  Volume: 382.75
  Hydrophobic surface: 559.051  Hydrophilic surface: 87.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.