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


CHEMDIV-ZINC04729414

 MMsINC code: MMs00944636
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C)c1ccccc1C1NC(CC(=N1)c1ccc(OCC)cc1)c1ccccc1O
InChI:   InChI=1/C25H26N2O3/c1-3-30-18-14-12-17(13-15-18)21-16-22(19-8-4-6-10-23(19)28)27-25(26-21)20-9-5-7-11-24(20)29-2/h4-15,22,25,27-28H,3,16H2,1-2H3/t22-,25-/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)=105.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.06481  SlogP: 5.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581045  Sterimol/B1: 2.88769  Sterimol/B2: 4.38159  Sterimol/B3: 6.48085
  Sterimol/B4: 7.83302  Sterimol/L: 16.5007 
 
 Surface and Volume Properties
  Accessible surface: 686.594  Positive charged surface: 441.746  Negative charged surface: 244.847  Volume: 401.5
  Hydrophobic surface: 603.34  Hydrophilic surface: 83.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.