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


IFLAB-ZINC00080956

MMsINC code: MMs01973278

Type: Neutral
Formula: C21H23N3
SMILES:   n1c(nc2c(cccc2)c1N1CC(CCC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H23N3/c1-15-9-11-17(12-10-15)20-22-19-8-4-3-7-18(19)21(23-20)24-13-5-6-16(2)14-24/h3-4,7-12,16H,5-6,13-14H2,1-2H3/t16-/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)=97.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -6.48859  SlogP: 4.84152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882712  Sterimol/B1: 3.04697  Sterimol/B2: 4.23151  Sterimol/B3: 4.26936
  Sterimol/B4: 9.3072  Sterimol/L: 14.8577 
 
 Surface and Volume Properties
  Accessible surface: 591.126  Positive charged surface: 382.694  Negative charged surface: 200.381  Volume: 330.75
  Hydrophobic surface: 539.592  Hydrophilic surface: 51.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.