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


ASINEX-ZINC02379780

 MMsINC code: MMs00270535
Type: Ionized
Formula: C20H24NO+
SMILES:   O=C1CC([NH2+]C(C1C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO/c1-13-4-8-16(9-5-13)18-12-19(22)15(3)20(21-18)17-10-6-14(2)7-11-17/h4-11,15,18,20-21H,12H2,1-3H3/p+1/t15-,18-,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)=46.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.418 g/mol  logS: -4.26253  SlogP: 3.44914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109542  Sterimol/B1: 2.74795  Sterimol/B2: 3.34289  Sterimol/B3: 4.27617
  Sterimol/B4: 8.00937  Sterimol/L: 16.8347 
 
 Surface and Volume Properties
  Accessible surface: 573.763  Positive charged surface: 351.531  Negative charged surface: 222.232  Volume: 318.5
  Hydrophobic surface: 505.749  Hydrophilic surface: 68.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00270534
ASINEX-ZINC02379780