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


PUBCHEM-ZINC05920596

 MMsINC code: MMs03443840
Type: Neutral
Formula: C17H29NO
SMILES:   O=C(NC(C)C12CC3CC(C1)CC(C2)C3)C(C)(C)C
InChI:   InChI=1/C17H29NO/c1-11(18-15(19)16(2,3)4)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-14H,5-10H2,1-4H3,(H,18,19)/t11-,12-,13+,14-,17-/m1/s1

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)=55.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -4.42071  SlogP: 3.7536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156786  Sterimol/B1: 2.08522  Sterimol/B2: 3.85466  Sterimol/B3: 4.00586
  Sterimol/B4: 6.61335  Sterimol/L: 13.4788 
 
 Surface and Volume Properties
  Accessible surface: 484.251  Positive charged surface: 361.505  Negative charged surface: 122.746  Volume: 285.625
  Hydrophobic surface: 397.476  Hydrophilic surface: 86.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.