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


LOPAC-ZINC00007339

 MMsINC code: MMs02125324
Type: Neutral
Formula: C14H18N2O
SMILES:   Oc1cc2c([nH]cc2C2CCN(CC2)C)cc1
InChI:   InChI=1/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3

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)=30.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.67269  SlogP: 2.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871819  Sterimol/B1: 3.61201  Sterimol/B2: 3.62809  Sterimol/B3: 4.16454
  Sterimol/B4: 4.90105  Sterimol/L: 14.1987 
 
 Surface and Volume Properties
  Accessible surface: 459.753  Positive charged surface: 343.873  Negative charged surface: 111.652  Volume: 236.625
  Hydrophobic surface: 361.698  Hydrophilic surface: 98.055
 
 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


MMs02125325
LOPAC-ZINC00007339