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


CHEMDIV-ZINC06803442

 MMsINC code: MMs01030596
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N(N=Cc2c1c(n(C(C(=O)NCc1cccnc1)C)c2C)C)c1ccccc1
InChI:   InChI=1/C23H23N5O2/c1-15-20-14-26-28(19-9-5-4-6-10-19)23(30)21(20)16(2)27(15)17(3)22(29)25-13-18-8-7-11-24-12-18/h4-12,14,17H,13H2,1-3H3,(H,25,29)/t17-/m1/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)=137.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -3.58407  SlogP: 3.73354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463603  Sterimol/B1: 2.17598  Sterimol/B2: 3.21442  Sterimol/B3: 4.69654
  Sterimol/B4: 6.8212  Sterimol/L: 21.9496 
 
 Surface and Volume Properties
  Accessible surface: 687.636  Positive charged surface: 442.494  Negative charged surface: 245.143  Volume: 388.125
  Hydrophobic surface: 555.001  Hydrophilic surface: 132.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.