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


KEYORGANICS-ZINC04110403

 MMsINC code: MMs02124905
Type: Neutral
Formula: C18H27NO
SMILES:   OC1CCC2(C(CCN(C2)Cc2ccccc2)C1C)C
InChI:   InChI=1/C18H27NO/c1-14-16-9-11-19(12-15-6-4-3-5-7-15)13-18(16,2)10-8-17(14)20/h3-7,14,16-17,20H,8-13H2,1-2H3/t14-,16+,17-,18-/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)=78.2443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -2.71475  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140321  Sterimol/B1: 2.11903  Sterimol/B2: 2.52485  Sterimol/B3: 4.72772
  Sterimol/B4: 6.01356  Sterimol/L: 14.4558 
 
 Surface and Volume Properties
  Accessible surface: 509.318  Positive charged surface: 364.067  Negative charged surface: 145.251  Volume: 294
  Hydrophobic surface: 429.706  Hydrophilic surface: 79.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02124906
KEYORGANICS-ZINC04110403