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


CHEMDIV-ZINC06749651

MMsINC code: MMs01012370

Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C1N(N=Cn2c1cc1c2cccc1)CC(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C21H20N4O2/c1-15(16-7-3-2-4-8-16)12-22-20(26)13-25-21(27)19-11-17-9-5-6-10-18(17)24(19)14-23-25/h2-11,14-15H,12-13H2,1H3,(H,22,26)/t15-/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)=93.7121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.60468  SlogP: 2.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614413  Sterimol/B1: 2.34172  Sterimol/B2: 3.4519  Sterimol/B3: 4.61001
  Sterimol/B4: 6.46012  Sterimol/L: 19.8409 
 
 Surface and Volume Properties
  Accessible surface: 648.726  Positive charged surface: 374.962  Negative charged surface: 268.004  Volume: 351.25
  Hydrophobic surface: 505.09  Hydrophilic surface: 143.636
 
 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.