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


ASINEX-ZINC04176912

 MMsINC code: MMs00315318
Type: Ionized
Formula: C23H30NO+
SMILES:   OC1(CC=C)C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H29NO/c1-5-16-23(25)17(2)21(19-12-8-6-9-13-19)24(4)22(18(23)3)20-14-10-7-11-15-20/h5-15,17-18,21-22,25H,1,16H2,2-4H3/p+1/t17-,18-,21-,22-/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)=86.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.499 g/mol  logS: -4.44482  SlogP: 3.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275233  Sterimol/B1: 2.36724  Sterimol/B2: 5.42985  Sterimol/B3: 6.10516
  Sterimol/B4: 6.25498  Sterimol/L: 14.2172 
 
 Surface and Volume Properties
  Accessible surface: 591.761  Positive charged surface: 386.545  Negative charged surface: 205.216  Volume: 373.75
  Hydrophobic surface: 483.604  Hydrophilic surface: 108.157
 
 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:


MMs00315317
ASINEX-ZINC04176912