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


IBS-ZINC02302100

 MMsINC code: MMs01827689
Type: Neutral
Formula: C13H21N3O
SMILES:   O=C(N(Cc1ncccc1)CCCN(C)C)C
InChI:   InChI=1/C13H21N3O/c1-12(17)16(10-6-9-15(2)3)11-13-7-4-5-8-14-13/h4-5,7-8H,6,9-11H2,1-3H3

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)=48.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.331 g/mol  logS: -0.42682  SlogP: 1.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956422  Sterimol/B1: 2.37754  Sterimol/B2: 2.67485  Sterimol/B3: 4.26567
  Sterimol/B4: 7.4689  Sterimol/L: 15.0867 
 
 Surface and Volume Properties
  Accessible surface: 498.094  Positive charged surface: 391.424  Negative charged surface: 106.669  Volume: 253.75
  Hydrophobic surface: 450.291  Hydrophilic surface: 47.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01827690
IBS-ZINC02302100