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


ACROSORGANICS-ZINC04343436

 MMsINC code: MMs00018244
Type: Tautomer
Formula: C9H19N
SMILES:   NC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C9H19N/c1-7-4-8(10)6-9(2,3)5-7/h7-8H,4-6,10H2,1-3H3/t7-,8-/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)=44.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -2.2987  SlogP: 2.1599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361744  Sterimol/B1: 2.50172  Sterimol/B2: 3.29606  Sterimol/B3: 3.76032
  Sterimol/B4: 5.32141  Sterimol/L: 9.68607 
 
 Surface and Volume Properties
  Accessible surface: 340.187  Positive charged surface: 274.134  Negative charged surface: 66.0524  Volume: 169.25
  Hydrophobic surface: 246.676  Hydrophilic surface: 93.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00018243
ACROSORGANICS-ZINC04343436