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


ENAMINE-ZINC03312113

 MMsINC code: MMs01364605
Type: Neutral
Formula: C17H26N4O
SMILES:   o1c(nnc1CNCCN(C(C)C)C(C)C)-c1ccccc1
InChI:   InChI=1/C17H26N4O/c1-13(2)21(14(3)4)11-10-18-12-16-19-20-17(22-16)15-8-6-5-7-9-15/h5-9,13-14,18H,10-12H2,1-4H3

Download   format file 
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)=103.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -4.13096  SlogP: 3.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707617  Sterimol/B1: 2.44274  Sterimol/B2: 3.38174  Sterimol/B3: 4.83767
  Sterimol/B4: 5.89798  Sterimol/L: 18.5814 
 
 Surface and Volume Properties
  Accessible surface: 598.228  Positive charged surface: 384.588  Negative charged surface: 213.64  Volume: 317.125
  Hydrophobic surface: 431.658  Hydrophilic surface: 166.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01364606
ENAMINE-ZINC03312113