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


PUBCHEM-ZINC04720399

 MMsINC code: MMs03163005
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1ccccc1C(CC(=O)NCCCOC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H27N3O3/c1-16-8-6-12-25-19(15-24-22(16)25)18(14-21(26)23-11-7-13-27-2)17-9-4-5-10-20(17)28-3/h4-6,8-10,12,15,18H,7,11,13-14H2,1-3H3,(H,23,26)/t18-/m1/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)=76.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -2.91236  SlogP: 3.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103562  Sterimol/B1: 2.51552  Sterimol/B2: 4.70376  Sterimol/B3: 5.16784
  Sterimol/B4: 8.48892  Sterimol/L: 20.1624 
 
 Surface and Volume Properties
  Accessible surface: 696.169  Positive charged surface: 519.119  Negative charged surface: 177.05  Volume: 386.125
  Hydrophobic surface: 637.174  Hydrophilic surface: 58.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.