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


CHEMDIV-ZINC06737968

 MMsINC code: MMs01006241
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CC(CCC1)C
InChI:   InChI=1/C22H23N3O2/c1-3-23-16-11-17(25-10-6-7-13(2)12-25)20-19-18(16)21(26)14-8-4-5-9-15(14)22(19)27-24-20/h4-5,8-9,11,13,23H,3,6-7,10,12H2,1-2H3/t13-/m1/s1

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)=179.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.7074  SlogP: 4.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746703  Sterimol/B1: 2.13379  Sterimol/B2: 4.11085  Sterimol/B3: 4.39699
  Sterimol/B4: 10.0478  Sterimol/L: 16.7142 
 
 Surface and Volume Properties
  Accessible surface: 615.711  Positive charged surface: 416.81  Negative charged surface: 192.917  Volume: 351.375
  Hydrophobic surface: 491.581  Hydrophilic surface: 124.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.