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


ASINEX-ZINC01407536

 MMsINC code: MMs00253516
Type: Neutral
Formula: C22H29N5O2
SMILES:   O1CCN(CC1)CCNc1nc2CC(CC(=O)c2cn1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H29N5O2/c1-26(2)18-5-3-16(4-6-18)17-13-20-19(21(28)14-17)15-24-22(25-20)23-7-8-27-9-11-29-12-10-27/h3-6,15,17H,7-14H2,1-2H3,(H,23,24,25)/t17-/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)=96.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.03027  SlogP: 2.19937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313417  Sterimol/B1: 2.44227  Sterimol/B2: 3.05053  Sterimol/B3: 4.79781
  Sterimol/B4: 6.95559  Sterimol/L: 22.3996 
 
 Surface and Volume Properties
  Accessible surface: 708.663  Positive charged surface: 582.569  Negative charged surface: 126.094  Volume: 393.875
  Hydrophobic surface: 598.489  Hydrophilic surface: 110.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00253517
ASINEX-ZINC01407536