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


ASINEX-ZINC04847738

 MMsINC code: MMs00377853
Type: Tautomer
Formula: C19H29N5
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C19H29N5/c1-14-6-8-16(9-7-14)17(23-12-10-15(2)11-13-23)18-20-21-22-24(18)19(3,4)5/h6-9,15,17H,10-13H2,1-5H3/t17-/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)=81.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.476 g/mol  logS: -3.42556  SlogP: 3.96482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178528  Sterimol/B1: 2.32573  Sterimol/B2: 3.3624  Sterimol/B3: 4.91529
  Sterimol/B4: 10.6817  Sterimol/L: 14.0685 
 
 Surface and Volume Properties
  Accessible surface: 578.599  Positive charged surface: 373.015  Negative charged surface: 172.167  Volume: 346.125
  Hydrophobic surface: 489.666  Hydrophilic surface: 88.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00377852
ASINEX-ZINC04847738