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


PUBCHEM-ZINC04928915

 MMsINC code: MMs03184908
Type: Neutral
Formula: C21H31N3O2
SMILES:   OC1(CC2N(C(C1)CC2)CC(=O)NC1CCC(CC1)C)c1cccnc1
InChI:   InChI=1/C21H31N3O2/c1-15-4-6-17(7-5-15)23-20(25)14-24-18-8-9-19(24)12-21(26,11-18)16-3-2-10-22-13-16/h2-3,10,13,15,17-19,26H,4-9,11-12,14H2,1H3,(H,23,25)/t15-,17-,18-,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)=334.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.05934  SlogP: 2.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066945  Sterimol/B1: 3.20183  Sterimol/B2: 4.39539  Sterimol/B3: 4.47722
  Sterimol/B4: 4.48179  Sterimol/L: 18.1866 
 
 Surface and Volume Properties
  Accessible surface: 609.359  Positive charged surface: 470.778  Negative charged surface: 138.581  Volume: 354.375
  Hydrophobic surface: 496.177  Hydrophilic surface: 113.182
 
 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


MMs03184909
PUBCHEM-ZINC04928915