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


NCID-ZINC05882640

 MMsINC code: MMs02509013
Type: Neutral
Formula: C25H24N2O2
SMILES:   O=C1N(C(=O)C2C1C1C(CCCCC1)c1c2[nH]c2c1cccc2)c1ccccc1
InChI:   InChI=1/C25H24N2O2/c28-24-21-17-12-6-2-5-11-16(17)20-18-13-7-8-14-19(18)26-23(20)22(21)25(29)27(24)15-9-3-1-4-10-15/h1,3-4,7-10,13-14,16-17,21-22,26H,2,5-6,11-12H2/t16-,17+,21-,22-/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)=100.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.78006  SlogP: 5.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774998  Sterimol/B1: 2.23261  Sterimol/B2: 4.86444  Sterimol/B3: 5.52027
  Sterimol/B4: 7.11743  Sterimol/L: 16.1776 
 
 Surface and Volume Properties
  Accessible surface: 606.843  Positive charged surface: 364.108  Negative charged surface: 237.795  Volume: 371
  Hydrophobic surface: 537.997  Hydrophilic surface: 68.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.