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


CHEMSTAR-ZINC02379772

 MMsINC code: MMs01081181
Type: Ionized
Formula: C21H26NO+
SMILES:   OC1(CC([NH2+]C(C1C)c1ccccc1)c1ccccc1)CC=C
InChI:   InChI=1/C21H25NO/c1-3-14-21(23)15-19(17-10-6-4-7-11-17)22-20(16(21)2)18-12-8-5-9-13-18/h3-13,16,19-20,22-23H,1,14-15H2,2H3/p+1/t16-,19+,20+,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)=65.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.445 g/mol  logS: -4.1121  SlogP: 3.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290679  Sterimol/B1: 2.34811  Sterimol/B2: 4.75436  Sterimol/B3: 7.1899
  Sterimol/B4: 7.212  Sterimol/L: 14.5539 
 
 Surface and Volume Properties
  Accessible surface: 570.355  Positive charged surface: 349.702  Negative charged surface: 220.653  Volume: 336
  Hydrophobic surface: 477.808  Hydrophilic surface: 92.547
 
 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:


MMs01081180
CHEMSTAR-ZINC02379772