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


VITASM-ZINC04678985

 MMsINC code: MMs03955639
Type: Neutral
Formula: C21H25N3O
SMILES:   OCCN(Cc1cn[nH]c1-c1cc(C)c(cc1)C)Cc1ccccc1
InChI:   InChI=1/C21H25N3O/c1-16-8-9-19(12-17(16)2)21-20(13-22-23-21)15-24(10-11-25)14-18-6-4-3-5-7-18/h3-9,12-13,25H,10-11,14-15H2,1-2H3,(H,22,23)

Download   format file 
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)=100.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.60075  SlogP: 4.22084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323829  Sterimol/B1: 3.85749  Sterimol/B2: 4.90845  Sterimol/B3: 5.27036
  Sterimol/B4: 5.43132  Sterimol/L: 12.3205 
 
 Surface and Volume Properties
  Accessible surface: 549.476  Positive charged surface: 391.597  Negative charged surface: 157.88  Volume: 350.875
  Hydrophobic surface: 439.466  Hydrophilic surface: 110.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs03955640
VITASM-ZINC04678985