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


PUBCHEM-ZINC02000549

MMsINC code: MMs02842852

Type: Neutral
Formula: C21H30N2O
SMILES:   O(CC)c1c2c(cccc2)c(cc1)C(N(C(CC)C)C(CC)C)=N
InChI:   InChI=1/C21H30N2O/c1-6-15(4)23(16(5)7-2)21(22)19-13-14-20(24-8-3)18-12-10-9-11-17(18)19/h9-16,22H,6-8H2,1-5H3/b22-21-/t15-,16-/m0/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)=153.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -5.59363  SlogP: 5.46287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146014  Sterimol/B1: 2.79509  Sterimol/B2: 3.99728  Sterimol/B3: 6.01019
  Sterimol/B4: 6.79396  Sterimol/L: 15.5165 
 
 Surface and Volume Properties
  Accessible surface: 566.866  Positive charged surface: 372.715  Negative charged surface: 187.772  Volume: 352
  Hydrophobic surface: 447.55  Hydrophilic surface: 119.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.