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


AURORAFEINCHEMIE-ZINC03999841

 MMsINC code: MMs00460269
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N(\N=C\c2ccc(N(C)C)cc2)CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2
InChI:   InChI=1/C23H23N5O2/c1-26(2)16-9-7-15(8-10-16)12-24-28-14-22(29)27-13-20-18(11-21(27)23(28)30)17-5-3-4-6-19(17)25-20/h3-10,12,21,25H,11,13-14H2,1-2H3/b24-12+/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)=157.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.20168  SlogP: 2.62987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202365  Sterimol/B1: 2.53873  Sterimol/B2: 4.35393  Sterimol/B3: 5.14064
  Sterimol/B4: 5.28466  Sterimol/L: 21.9088 
 
 Surface and Volume Properties
  Accessible surface: 681.268  Positive charged surface: 460.296  Negative charged surface: 215.718  Volume: 384.375
  Hydrophobic surface: 548.488  Hydrophilic surface: 132.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.