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


CHEMBRIDGE-ZINC00997726

 MMsINC code: MMs00651238
Type: Neutral
Formula: C23H24N2O2
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1C)C
InChI:   InChI=1/C23H24N2O2/c1-15-9-10-18(16(2)12-15)22-13-20(19-7-3-4-8-21(19)25-22)23(26)24-14-17-6-5-11-27-17/h3-4,7-10,12-13,17H,5-6,11,14H2,1-2H3,(H,24,26)/t17-/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)=101.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -6.15759  SlogP: 4.42744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581193  Sterimol/B1: 2.19933  Sterimol/B2: 3.05574  Sterimol/B3: 4.39517
  Sterimol/B4: 12.2215  Sterimol/L: 15.9047 
 
 Surface and Volume Properties
  Accessible surface: 653.539  Positive charged surface: 423.585  Negative charged surface: 220.955  Volume: 366.125
  Hydrophobic surface: 600.439  Hydrophilic surface: 53.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.