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


PUBCHEM-ZINC02008189

 MMsINC code: MMs02847544
Type: Neutral
Formula: C22H30N2
SMILES:   N(CCCN1CC(c2c1cccc2)(C)c1ccccc1)(CC)CC
InChI:   InChI=1/C22H30N2/c1-4-23(5-2)16-11-17-24-18-22(3,19-12-7-6-8-13-19)20-14-9-10-15-21(20)24/h6-10,12-15H,4-5,11,16-18H2,1-3H3/t22-/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)=143.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -4.09447  SlogP: 4.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190762  Sterimol/B1: 2.64324  Sterimol/B2: 4.2711  Sterimol/B3: 6.00967
  Sterimol/B4: 7.10411  Sterimol/L: 14.3474 
 
 Surface and Volume Properties
  Accessible surface: 613.546  Positive charged surface: 429.06  Negative charged surface: 184.486  Volume: 357.875
  Hydrophobic surface: 537.133  Hydrophilic surface: 76.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02847545
PUBCHEM-ZINC02008189