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


PUBCHEM-ZINC03598284

 MMsINC code: MMs03018441
Type: Neutral
Formula: C20H29NO
SMILES:   Oc1cc2c(CC3N(CCC2(CC)C3(C)C)CC2CC2)cc1
InChI:   InChI=1/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3/t18-,20+/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)=158.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -3.62935  SlogP: 4.10657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26622  Sterimol/B1: 2.04043  Sterimol/B2: 2.79139  Sterimol/B3: 5.57307
  Sterimol/B4: 8.84681  Sterimol/L: 12.8753 
 
 Surface and Volume Properties
  Accessible surface: 526.312  Positive charged surface: 362.354  Negative charged surface: 163.958  Volume: 318
  Hydrophobic surface: 383.651  Hydrophilic surface: 142.661
 
 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


MMs03018442
PUBCHEM-ZINC03598284