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


PUBCHEM-ZINC04772943

 MMsINC code: MMs03168858
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N(C(CC1CCCCC1)c1ccccc1)Cc1ccccc1)c1cccnc1
InChI:   InChI=1/C27H30N2O/c30-27(25-17-10-18-28-20-25)29(21-23-13-6-2-7-14-23)26(24-15-8-3-9-16-24)19-22-11-4-1-5-12-22/h2-3,6-10,13-18,20,22,26H,1,4-5,11-12,19,21H2/t26-/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)=295.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -6.70572  SlogP: 6.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267604  Sterimol/B1: 2.32234  Sterimol/B2: 4.51032  Sterimol/B3: 5.04265
  Sterimol/B4: 10.4672  Sterimol/L: 14.2714 
 
 Surface and Volume Properties
  Accessible surface: 633.32  Positive charged surface: 430.994  Negative charged surface: 202.326  Volume: 407.5
  Hydrophobic surface: 599.277  Hydrophilic surface: 34.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.