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


CHEMDIV-ZINC00524696

 MMsINC code: MMs00854507
Type: Neutral
Formula: C20H17N3O
SMILES:   O=C1n2nc(C)c(c2NC(=C1)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H17N3O/c1-14-19(16-10-6-3-7-11-16)20-21-17(13-18(24)23(20)22-14)12-15-8-4-2-5-9-15/h2-11,13,21H,12H2,1H3

Download   format file 
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)=105.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -5.49931  SlogP: 4.05079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106596  Sterimol/B1: 2.5368  Sterimol/B2: 4.09103  Sterimol/B3: 5.20924
  Sterimol/B4: 7.46005  Sterimol/L: 14.1033 
 
 Surface and Volume Properties
  Accessible surface: 561.93  Positive charged surface: 309.898  Negative charged surface: 252.032  Volume: 312.875
  Hydrophobic surface: 488.458  Hydrophilic surface: 73.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.