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


NCID-ZINC04758148

 MMsINC code: MMs02400484
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)/C(=C/c1ccc(OCCO)cc1)/C#N
InChI:   InChI=1/C23H28N2O3/c1-3-25(4-2)13-15-27-23-11-7-20(8-12-23)21(18-24)17-19-5-9-22(10-6-19)28-16-14-26/h5-12,17,26H,3-4,13-16H2,1-2H3/b21-17-

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)=130.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.46965  SlogP: 3.84248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883576  Sterimol/B1: 2.31311  Sterimol/B2: 6.00871  Sterimol/B3: 6.29461
  Sterimol/B4: 8.90783  Sterimol/L: 16.2461 
 
 Surface and Volume Properties
  Accessible surface: 708.082  Positive charged surface: 492.58  Negative charged surface: 215.501  Volume: 394
  Hydrophobic surface: 531.43  Hydrophilic surface: 176.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02400485
NCID-ZINC04758148