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


CHEMDIV-ZINC03615707

 MMsINC code: MMs00911398
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(NC(C(=O)Nc1ccc(cc1)C(C)C)c1ccc(cc1)C)c1nccnc1
InChI:   InChI=1/C23H24N4O2/c1-15(2)17-8-10-19(11-9-17)26-23(29)21(18-6-4-16(3)5-7-18)27-22(28)20-14-24-12-13-25-20/h4-15,21H,1-3H3,(H,26,29)(H,27,28)/t21-/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)=132.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.91026  SlogP: 4.11372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770254  Sterimol/B1: 2.19721  Sterimol/B2: 2.91428  Sterimol/B3: 4.89409
  Sterimol/B4: 11.1632  Sterimol/L: 18.375 
 
 Surface and Volume Properties
  Accessible surface: 701.912  Positive charged surface: 472.822  Negative charged surface: 229.09  Volume: 387.375
  Hydrophobic surface: 566.612  Hydrophilic surface: 135.3
 
 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.