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


PUBCHEM-ZINC04266359

 MMsINC code: MMs03109943
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1cc2c([nH]cc2CCNc2ncnc(c2)-c2ccc(cc2)C(=O)N(C)C)cc1
InChI:   InChI=1/C24H25N5O2/c1-29(2)24(30)17-6-4-16(5-7-17)22-13-23(28-15-27-22)25-11-10-18-14-26-21-9-8-19(31-3)12-20(18)21/h4-9,12-15,26H,10-11H2,1-3H3,(H,25,27,28)

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)=102.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.00043  SlogP: 3.98987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122046  Sterimol/B1: 2.37891  Sterimol/B2: 4.70516  Sterimol/B3: 5.98267
  Sterimol/B4: 10.8826  Sterimol/L: 17.4248 
 
 Surface and Volume Properties
  Accessible surface: 735.38  Positive charged surface: 526.025  Negative charged surface: 199.602  Volume: 405.75
  Hydrophobic surface: 547.897  Hydrophilic surface: 187.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.