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


PUBCHEM-ZINC04172701

 MMsINC code: MMs03096010
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1ccncc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H22N4O3/c1-16-3-2-10-28-20(14-27-24(16)28)19(18-4-5-21-22(11-18)31-15-30-21)12-23(29)26-13-17-6-8-25-9-7-17/h2-11,14,19H,12-13,15H2,1H3,(H,26,29)/t19-/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)=87.4592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -2.98243  SlogP: 3.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112368  Sterimol/B1: 2.334  Sterimol/B2: 3.23197  Sterimol/B3: 5.52647
  Sterimol/B4: 11.8228  Sterimol/L: 17.5465 
 
 Surface and Volume Properties
  Accessible surface: 701.342  Positive charged surface: 479.705  Negative charged surface: 221.638  Volume: 394.5
  Hydrophobic surface: 574.732  Hydrophilic surface: 126.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.