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


CHEMBRIDGE-ZINC04989416

 MMsINC code: MMs00821609
Type: Neutral
Formula: C16H25NO
SMILES:   O(C)c1ccc(cc1)CCNC1CC(CCC1)C
InChI:   InChI=1/C16H25NO/c1-13-4-3-5-15(12-13)17-11-10-14-6-8-16(18-2)9-7-14/h6-9,13,15,17H,3-5,10-12H2,1-2H3/t13-,15+/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)=40.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.22359  SlogP: 3.40597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466389  Sterimol/B1: 2.74027  Sterimol/B2: 3.11629  Sterimol/B3: 4.07386
  Sterimol/B4: 5.49935  Sterimol/L: 17.6636 
 
 Surface and Volume Properties
  Accessible surface: 536.16  Positive charged surface: 412.351  Negative charged surface: 123.809  Volume: 274.875
  Hydrophobic surface: 489.32  Hydrophilic surface: 46.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs00821610
CHEMBRIDGE-ZINC04989416