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


IBS-ZINC02344883

 MMsINC code: MMs01838446
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(C(CC)C)c1N)cccc3
InChI:   InChI=1/C20H24N4O3/c1-3-12(2)24-18(21)16(20(25)27-11-13-7-6-10-26-13)17-19(24)23-15-9-5-4-8-14(15)22-17/h4-5,8-9,12-13H,3,6-7,10-11,21H2,1-2H3/t12-,13+/m0/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)=111.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.51149  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808168  Sterimol/B1: 2.1646  Sterimol/B2: 2.36498  Sterimol/B3: 5.79557
  Sterimol/B4: 11.3415  Sterimol/L: 15.8263 
 
 Surface and Volume Properties
  Accessible surface: 662.212  Positive charged surface: 444.384  Negative charged surface: 217.828  Volume: 354
  Hydrophobic surface: 498.186  Hydrophilic surface: 164.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.