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


ENAMINE-ZINC04949041

 MMsINC code: MMs01569283
Type: Neutral
Formula: C28H30N2O
SMILES:   O=C(NCC(CCCC)CC)c1cc(nc2c1cccc2)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H30N2O/c1-3-5-11-20(4-2)19-29-28(31)25-18-27(30-26-17-9-8-15-24(25)26)23-16-10-13-21-12-6-7-14-22(21)23/h6-10,12-18,20H,3-5,11,19H2,1-2H3,(H,29,31)/t20-/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)=104.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.561 g/mol  logS: -9.18424  SlogP: 7.0012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104374  Sterimol/B1: 2.2417  Sterimol/B2: 6.40196  Sterimol/B3: 6.8817
  Sterimol/B4: 7.1982  Sterimol/L: 18.7192 
 
 Surface and Volume Properties
  Accessible surface: 747.282  Positive charged surface: 458.412  Negative charged surface: 269.775  Volume: 430.375
  Hydrophobic surface: 657.798  Hydrophilic surface: 89.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.