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


CHEMDIV-ZINC06752932

 MMsINC code: MMs01016110
Type: Neutral
Formula: C22H23N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C22H23N3O2/c1-3-13-25-21(15-11-9-14(4-2)10-12-15)18-19(23-24-20(18)22(25)27)16-7-5-6-8-17(16)26/h5-12,21,26H,3-4,13H2,1-2H3,(H,23,24)/t21-/m0/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)=104.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.45563  SlogP: 4.39537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196771  Sterimol/B1: 2.43099  Sterimol/B2: 2.8428  Sterimol/B3: 5.53041
  Sterimol/B4: 9.93478  Sterimol/L: 14.8498 
 
 Surface and Volume Properties
  Accessible surface: 617.16  Positive charged surface: 394.904  Negative charged surface: 222.255  Volume: 358
  Hydrophobic surface: 430.838  Hydrophilic surface: 186.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.