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


ACROSORGANICS-ZINC06661053

 MMsINC code: MMs00018877
Type: Neutral
Formula: C12H18N2O
SMILES:   O(C)c1cc(N2CCNCC2C)ccc1
InChI:   InChI=1/C12H18N2O/c1-10-9-13-6-7-14(10)11-4-3-5-12(8-11)15-2/h3-5,8,10,13H,6-7,9H2,1-2H3/t10-/m1/s1

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)=114.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.60566  SlogP: 1.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165299  Sterimol/B1: 2.05344  Sterimol/B2: 2.37548  Sterimol/B3: 4.80511
  Sterimol/B4: 5.99522  Sterimol/L: 12.5419 
 
 Surface and Volume Properties
  Accessible surface: 427.138  Positive charged surface: 343.477  Negative charged surface: 83.6609  Volume: 218.375
  Hydrophobic surface: 360.424  Hydrophilic surface: 66.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00018878
ACROSORGANICS-ZINC06661053