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


PUBCHEM-ZINC05564336

 MMsINC code: MMs03308130
Type: Neutral
Formula: C21H34N2
SMILES:   N(Cc1ccccc1)(CC)C1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C21H34N2/c1-3-22(17-19-9-5-4-6-10-19)20-12-14-23(15-13-20)21-11-7-8-18(2)16-21/h4-6,9-10,18,20-21H,3,7-8,11-17H2,1-2H3/t18-,21+/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)=64.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.517 g/mol  logS: -4.02017  SlogP: 4.818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089832  Sterimol/B1: 2.01922  Sterimol/B2: 2.79363  Sterimol/B3: 4.92359
  Sterimol/B4: 7.45231  Sterimol/L: 18.0215 
 
 Surface and Volume Properties
  Accessible surface: 609.145  Positive charged surface: 452.252  Negative charged surface: 156.893  Volume: 354
  Hydrophobic surface: 560.072  Hydrophilic surface: 49.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03308131
PUBCHEM-ZINC05564336