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


ASINEX-ZINC04176979

 MMsINC code: MMs00315339
Type: Ionized
Formula: C27H32NO+
SMILES:   OC1(CC([NH2+]C(C1C(C)C)c1ccccc1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H31NO/c1-20(2)25-26(23-16-10-5-11-17-23)28-24(22-14-8-4-9-15-22)19-27(25,29)18-21-12-6-3-7-13-21/h3-17,20,24-26,28-29H,18-19H2,1-2H3/p+1/t24-,25-,26-,27+/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)=85.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.559 g/mol  logS: -6.28031  SlogP: 4.87307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170727  Sterimol/B1: 2.49628  Sterimol/B2: 2.52467  Sterimol/B3: 5.65019
  Sterimol/B4: 10.7117  Sterimol/L: 16.6221 
 
 Surface and Volume Properties
  Accessible surface: 675.304  Positive charged surface: 416.67  Negative charged surface: 258.635  Volume: 423.875
  Hydrophobic surface: 616.862  Hydrophilic surface: 58.442
 
 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:


MMs00315338
ASINEX-ZINC04176979