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


CHEMBRIDGE-ZINC04119593

 MMsINC code: MMs00762079
Type: Ionized
Formula: C20H26NO+
SMILES:   OC1CC([NH2+]C(C1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-2-9-17-19(22)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-22H,2,9,14H2,1H3/p+1/t17-,18+,19+,20+/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)=44.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -4.45094  SlogP: 3.4043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15462  Sterimol/B1: 2.87593  Sterimol/B2: 3.2378  Sterimol/B3: 4.46373
  Sterimol/B4: 8.46255  Sterimol/L: 14.9917 
 
 Surface and Volume Properties
  Accessible surface: 567.892  Positive charged surface: 364.882  Negative charged surface: 203.011  Volume: 325.375
  Hydrophobic surface: 494.079  Hydrophilic surface: 73.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00762078
CHEMBRIDGE-ZINC04119593