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


NANOSIN-ZINC04662013

 MMsINC code: MMs02209323
Type: Neutral
Formula: C14H23NO
SMILES:   O=C(N)CCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H23NO/c15-13(16)2-1-3-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,1-9H2,(H2,15,16)/t10-,11+,12-,14+

Download   format file 
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)=36.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -5.43953  SlogP: 2.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149422  Sterimol/B1: 2.3754  Sterimol/B2: 3.53558  Sterimol/B3: 4.30359
  Sterimol/B4: 4.87345  Sterimol/L: 13.2517 
 
 Surface and Volume Properties
  Accessible surface: 436.18  Positive charged surface: 349.313  Negative charged surface: 86.8665  Volume: 232.125
  Hydrophobic surface: 327.779  Hydrophilic surface: 108.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.