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


CHEMBRIDGE-ZINC02866180

 MMsINC code: MMs00729525
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(NCCN1CCCCC1)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C16H21N3O/c20-16(17-8-11-19-9-4-1-5-10-19)15-12-13-6-2-3-7-14(13)18-15/h2-3,6-7,12,18H,1,4-5,8-11H2,(H,17,20)

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)=27.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.62587  SlogP: 2.3836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219027  Sterimol/B1: 3.0623  Sterimol/B2: 3.26422  Sterimol/B3: 4.04001
  Sterimol/B4: 4.12055  Sterimol/L: 18.4217 
 
 Surface and Volume Properties
  Accessible surface: 545.221  Positive charged surface: 373.503  Negative charged surface: 166.154  Volume: 278.625
  Hydrophobic surface: 473.771  Hydrophilic surface: 71.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00729526
CHEMBRIDGE-ZINC02866180