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


NCID-ZINC01672745

 MMsINC code: MMs02308814
Type: Neutral
Formula: C16H27NO
SMILES:   OC(Cc1ccccc1)CNC(CCCCC)C
InChI:   InChI=1/C16H27NO/c1-3-4-6-9-14(2)17-13-16(18)12-15-10-7-5-8-11-15/h5,7-8,10-11,14,16-18H,3-4,6,9,12-13H2,1-2H3/t14-,16+/m0/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)=38.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -3.38616  SlogP: 3.14837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455027  Sterimol/B1: 2.48694  Sterimol/B2: 2.79459  Sterimol/B3: 3.76435
  Sterimol/B4: 7.99944  Sterimol/L: 16.9633 
 
 Surface and Volume Properties
  Accessible surface: 561.555  Positive charged surface: 397.427  Negative charged surface: 164.128  Volume: 288.25
  Hydrophobic surface: 480.538  Hydrophilic surface: 81.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02308815
NCID-ZINC01672745