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


MAYBRIDGE-ZINC00819011

 MMsINC code: MMs02147637
Type: Neutral
Formula: C11H16N2O
SMILES:   O1CCN(CC1)Cc1cc(N)ccc1
InChI:   InChI=1/C11H16N2O/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2

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)=60.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -1.26869  SlogP: 1.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127141  Sterimol/B1: 2.51361  Sterimol/B2: 2.64584  Sterimol/B3: 4.35468
  Sterimol/B4: 5.78354  Sterimol/L: 12.2364 
 
 Surface and Volume Properties
  Accessible surface: 407.136  Positive charged surface: 318.14  Negative charged surface: 88.9957  Volume: 199.625
  Hydrophobic surface: 326.239  Hydrophilic surface: 80.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02147638
MAYBRIDGE-ZINC00819011