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


ANALYTICONDISCOVERY-ZINC04237086

 MMsINC code: MMs00032937
Type: Neutral
Formula: C28H30N2O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C3CCCCC3)C2)=CC=C1c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H30N2O2/c31-27(21-7-2-1-3-8-21)29-16-19-14-24(18-29)26-13-12-25(28(32)30(26)17-19)23-11-10-20-6-4-5-9-22(20)15-23/h4-6,9-13,15,19,21,24H,1-3,7-8,14,16-18H2/t19-,24+/m0/s1

Download   format file 
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)=102.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.79188  SlogP: 5.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848207  Sterimol/B1: 3.82412  Sterimol/B2: 4.32819  Sterimol/B3: 5.15419
  Sterimol/B4: 7.19123  Sterimol/L: 16.9368 
 
 Surface and Volume Properties
  Accessible surface: 665.043  Positive charged surface: 442.422  Negative charged surface: 212.291  Volume: 423.625
  Hydrophobic surface: 623.933  Hydrophilic surface: 41.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.