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


CHEMDIV-ZINC02133850

 MMsINC code: MMs00871027
Type: Neutral
Formula: C18H31N5O2
SMILES:   O=C1N(CCCCCC)C(=O)N(c2nc(n(c12)C)CN(CC)CC)C
InChI:   InChI=1/C18H31N5O2/c1-6-9-10-11-12-23-17(24)15-16(21(5)18(23)25)19-14(20(15)4)13-22(7-2)8-3/h6-13H2,1-5H3

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)=9.47066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.479 g/mol  logS: -3.12066  SlogP: 3.4798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724509  Sterimol/B1: 2.51686  Sterimol/B2: 3.24774  Sterimol/B3: 5.89273
  Sterimol/B4: 8.00854  Sterimol/L: 19.759 
 
 Surface and Volume Properties
  Accessible surface: 661.956  Positive charged surface: 525.79  Negative charged surface: 136.166  Volume: 361.375
  Hydrophobic surface: 508.865  Hydrophilic surface: 153.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00871028
CHEMDIV-ZINC02133850