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


AURORAFEINCHEMIE-ZINC02551265

 MMsINC code: MMs00454116
Type: Neutral
Formula: C9H13N
SMILES:   N(C)c1ccc(cc1)CC
InChI:   InChI=1/C9H13N/c1-3-8-4-6-9(10-2)7-5-8/h4-7,10H,3H2,1-2H3

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)=29.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -2.17048  SlogP: 2.29067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593564  Sterimol/B1: 2.08041  Sterimol/B2: 3.20828  Sterimol/B3: 3.44382
  Sterimol/B4: 4.31908  Sterimol/L: 12.212 
 
 Surface and Volume Properties
  Accessible surface: 354.289  Positive charged surface: 255.73  Negative charged surface: 98.5588  Volume: 156.5
  Hydrophobic surface: 307.845  Hydrophilic surface: 46.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.