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


OTAVA-ZINC06143416

 MMsINC code: MMs02605773
Type: Neutral
Formula: C29H31N3O2
SMILES:   O1CCN(CC1)c1cc2c(nc(C)c(CN(Cc3ccccc3)Cc3ccccc3)c2O)cc1
InChI:   InChI=1/C29H31N3O2/c1-22-27(21-31(19-23-8-4-2-5-9-23)20-24-10-6-3-7-11-24)29(33)26-18-25(12-13-28(26)30-22)32-14-16-34-17-15-32/h2-13,18H,14-17,19-21H2,1H3,(H,30,33)

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)=200.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.586 g/mol  logS: -5.551  SlogP: 6.08702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834932  Sterimol/B1: 2.40633  Sterimol/B2: 3.75907  Sterimol/B3: 4.70384
  Sterimol/B4: 9.70391  Sterimol/L: 18.6485 
 
 Surface and Volume Properties
  Accessible surface: 737.465  Positive charged surface: 499.447  Negative charged surface: 234.009  Volume: 455.625
  Hydrophobic surface: 662.933  Hydrophilic surface: 74.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02605774
OTAVA-ZINC06143416