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


PUBCHEM-ZINC05140300

 MMsINC code: MMs03212052
Type: Neutral
Formula: C10H15NO
SMILES:   Oc1cc(CC)c(N)c(c1)CC
InChI:   InChI=1/C10H15NO/c1-3-7-5-9(12)6-8(4-2)10(7)11/h5-6,12H,3-4,11H2,1-2H3

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)=38.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -2.09519  SlogP: 2.09914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108194  Sterimol/B1: 2.1465  Sterimol/B2: 2.9057  Sterimol/B3: 3.44451
  Sterimol/B4: 6.33799  Sterimol/L: 11.1238 
 
 Surface and Volume Properties
  Accessible surface: 373.471  Positive charged surface: 256.159  Negative charged surface: 117.312  Volume: 178
  Hydrophobic surface: 245.901  Hydrophilic surface: 127.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.