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


CHEMDIV-ZINC06772217

 MMsINC code: MMs01019816
Type: Neutral
Formula: C22H31N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCCCC)c1C)-c1ccccc1C
InChI:   InChI=1/C22H31N3O2/c1-4-5-12-23-21(26)18-10-8-13-25(14-18)15-20-17(3)27-22(24-20)19-11-7-6-9-16(19)2/h6-7,9,11,18H,4-5,8,10,12-15H2,1-3H3,(H,23,26)/t18-/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)=57.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -5.22238  SlogP: 4.35314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549567  Sterimol/B1: 3.111  Sterimol/B2: 3.5887  Sterimol/B3: 4.80435
  Sterimol/B4: 6.59228  Sterimol/L: 22.3552 
 
 Surface and Volume Properties
  Accessible surface: 712.582  Positive charged surface: 507.532  Negative charged surface: 205.05  Volume: 387.125
  Hydrophobic surface: 632.894  Hydrophilic surface: 79.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01019817
CHEMDIV-ZINC06772217