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


PUBCHEM-ZINC06133160

 MMsINC code: MMs03553469
Type: Neutral
Formula: C23H27N3O
SMILES:   OC(CN1CCN(CC1)C\C=C/c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H27N3O/c27-23(21-17-24-22-11-5-4-10-20(21)22)18-26-15-13-25(14-16-26)12-6-9-19-7-2-1-3-8-19/h1-11,17,23-24,27H,12-16,18H2/b9-6-/t23-/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)=123.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -3.66414  SlogP: 3.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528916  Sterimol/B1: 3.17017  Sterimol/B2: 3.2078  Sterimol/B3: 4.79159
  Sterimol/B4: 6.65695  Sterimol/L: 18.7625 
 
 Surface and Volume Properties
  Accessible surface: 659.383  Positive charged surface: 431.168  Negative charged surface: 223.881  Volume: 375.75
  Hydrophobic surface: 561.416  Hydrophilic surface: 97.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03553470
PUBCHEM-ZINC06133160