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


CHEMDIV-ZINC02452331

 MMsINC code: MMs00875842
Type: Neutral
Formula: C22H25N3
SMILES:   n1c(nc2c(cccc2)c1NC1CCCCC1C)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3/c1-15-11-13-17(14-12-15)21-24-20-10-6-4-8-18(20)22(25-21)23-19-9-5-3-7-16(19)2/h4,6,8,10-14,16,19H,3,5,7,9H2,1-2H3,(H,23,24,25)/t16-,19-/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)=62.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -7.07463  SlogP: 5.59582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834378  Sterimol/B1: 3.12996  Sterimol/B2: 3.81636  Sterimol/B3: 4.13096
  Sterimol/B4: 10.5427  Sterimol/L: 14.5877 
 
 Surface and Volume Properties
  Accessible surface: 611.779  Positive charged surface: 383.16  Negative charged surface: 217.998  Volume: 349.25
  Hydrophobic surface: 560.369  Hydrophilic surface: 51.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.