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


CHEMDIV-ZINC00203655

 MMsINC code: MMs00838985
Type: Neutral
Formula: C20H17N3O
SMILES:   o1c(ccc1C)C1n2c(nc3c2cccc3)-c2c(N1C)cccc2
InChI:   InChI=1/C20H17N3O/c1-13-11-12-18(24-13)20-22(2)16-9-5-3-7-14(16)19-21-15-8-4-6-10-17(15)23(19)20/h3-12,20H,1-2H3/t20-/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)=127.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -6.17409  SlogP: 4.69692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115628  Sterimol/B1: 2.35911  Sterimol/B2: 2.52888  Sterimol/B3: 5.6268
  Sterimol/B4: 8.72582  Sterimol/L: 13.9193 
 
 Surface and Volume Properties
  Accessible surface: 533.379  Positive charged surface: 328.848  Negative charged surface: 204.531  Volume: 308.375
  Hydrophobic surface: 510.17  Hydrophilic surface: 23.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.