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


CHEMBRIDGE-ZINC02470421

 MMsINC code: MMs00709814
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(CC=C)c1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C25H23N3O2/c1-3-16-30-20-12-9-18(10-13-20)23(28-22-6-4-5-15-26-22)21-14-11-19-8-7-17(2)27-24(19)25(21)29/h3-15,23,29H,1,16H2,2H3,(H,26,28)/t23-/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)=114.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -4.85685  SlogP: 5.50562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12891  Sterimol/B1: 2.38148  Sterimol/B2: 3.35896  Sterimol/B3: 5.656
  Sterimol/B4: 12.3231  Sterimol/L: 17.6728 
 
 Surface and Volume Properties
  Accessible surface: 699.826  Positive charged surface: 425.201  Negative charged surface: 269.515  Volume: 394.75
  Hydrophobic surface: 559.753  Hydrophilic surface: 140.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.