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


CHEMDIV-ZINC04928852

 MMsINC code: MMs00969144
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(C(c2c1[nH]nc2C)c1ccc(cc1)C(C)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C24H25N3O3/c1-5-30-24(29)18-10-12-19(13-11-18)27-22(17-8-6-16(7-9-17)14(2)3)20-15(4)25-26-21(20)23(27)28/h6-14,22H,5H2,1-4H3,(H,25,26)/t22-/m1/s1

Download   format file 
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)=118.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -6.25483  SlogP: 4.86352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115534  Sterimol/B1: 2.93902  Sterimol/B2: 4.8287  Sterimol/B3: 5.95464
  Sterimol/B4: 6.86387  Sterimol/L: 17.3465 
 
 Surface and Volume Properties
  Accessible surface: 692.286  Positive charged surface: 442.949  Negative charged surface: 249.337  Volume: 395.625
  Hydrophobic surface: 488.855  Hydrophilic surface: 203.431
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.