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


PUBCHEM-ZINC04928301

 MMsINC code: MMs03184820
Type: Neutral
Formula: C21H25N3O2
SMILES:   OC1(CC2N(C(C1)CC2)CC(=O)NCc1ccccc1)c1cccnc1
InChI:   InChI=1/C21H25N3O2/c25-20(23-13-16-5-2-1-3-6-16)15-24-18-8-9-19(24)12-21(26,11-18)17-7-4-10-22-14-17/h1-7,10,14,18-19,26H,8-9,11-13,15H2,(H,23,25)/t18-,19+,21-

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)=340.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -2.84088  SlogP: 2.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736869  Sterimol/B1: 2.98875  Sterimol/B2: 3.8439  Sterimol/B3: 4.55114
  Sterimol/B4: 5.36065  Sterimol/L: 17.4323 
 
 Surface and Volume Properties
  Accessible surface: 600.688  Positive charged surface: 414.586  Negative charged surface: 186.102  Volume: 342
  Hydrophobic surface: 496.024  Hydrophilic surface: 104.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03184821
PUBCHEM-ZINC04928301