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


IBS-ZINC02265109

 MMsINC code: MMs01818682
Type: Neutral
Formula: C20H25N5O2
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(=O)NC(CC)C)c1N)cccc3
InChI:   InChI=1/C20H25N5O2/c1-3-12(2)22-20(26)16-17-19(24-15-9-5-4-8-14(15)23-17)25(18(16)21)11-13-7-6-10-27-13/h4-5,8-9,12-13H,3,6-7,10-11,21H2,1-2H3,(H,22,26)/t12-,13-/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)=87.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -4.27589  SlogP: 3.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946184  Sterimol/B1: 3.20882  Sterimol/B2: 3.27042  Sterimol/B3: 4.6911
  Sterimol/B4: 10.4361  Sterimol/L: 14.8599 
 
 Surface and Volume Properties
  Accessible surface: 648.732  Positive charged surface: 456.77  Negative charged surface: 191.962  Volume: 359.625
  Hydrophobic surface: 498.102  Hydrophilic surface: 150.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.