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


OTAVA-ZINC06143363

 MMsINC code: MMs02605703
Type: Neutral
Formula: C27H33N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)Cc1c(nc2c(cc(OCCCC)cc2)c1O)C
InChI:   InChI=1/C27H33N3O4/c1-3-4-13-32-21-6-7-24-22(15-21)27(31)23(19(2)28-24)17-30-11-9-29(10-12-30)16-20-5-8-25-26(14-20)34-18-33-25/h5-8,14-15H,3-4,9-13,16-18H2,1-2H3,(H,28,31)

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)=144.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.578 g/mol  logS: -4.66062  SlogP: 5.00702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418048  Sterimol/B1: 3.63431  Sterimol/B2: 3.91226  Sterimol/B3: 4.07165
  Sterimol/B4: 10.7825  Sterimol/L: 20.6977 
 
 Surface and Volume Properties
  Accessible surface: 796.929  Positive charged surface: 582.09  Negative charged surface: 210.117  Volume: 454.625
  Hydrophobic surface: 655.33  Hydrophilic surface: 141.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02605704
OTAVA-ZINC06143363