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


CHEMDIV-ZINC00245738

 MMsINC code: MMs00845702
Type: Neutral
Formula: C18H29N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)C)CN1CC(CCC1)C)C
InChI:   InChI=1/C18H29N5O2/c1-12(2)9-23-14(11-22-8-6-7-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/t13-/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)=2.67158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -2.07827  SlogP: 2.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119049  Sterimol/B1: 3.34346  Sterimol/B2: 4.33443  Sterimol/B3: 5.93486
  Sterimol/B4: 6.28601  Sterimol/L: 15.6799 
 
 Surface and Volume Properties
  Accessible surface: 606.525  Positive charged surface: 490.565  Negative charged surface: 115.96  Volume: 351.25
  Hydrophobic surface: 470.764  Hydrophilic surface: 135.761
 
 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:  
   

Ions/Tautomers related molecules


MMs00845703
CHEMDIV-ZINC00245738