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


PUBCHEM-ZINC01579292

 MMsINC code: MMs02815179
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1Nc2c3c4cc(NC(OCCC)=O)ccc4n(c3ccc2-n2c1ccc2)CC
InChI:   InChI=1/C23H22N4O3/c1-3-12-30-23(29)24-14-7-8-16-15(13-14)20-17(26(16)4-2)9-10-18-21(20)25-22(28)19-6-5-11-27(18)19/h5-11,13H,3-4,12H2,1-2H3,(H,24,29)(H,25,28)

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)=53.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.18907  SlogP: 5.3957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196282  Sterimol/B1: 2.57353  Sterimol/B2: 3.16563  Sterimol/B3: 6.43351
  Sterimol/B4: 7.46105  Sterimol/L: 16.8165 
 
 Surface and Volume Properties
  Accessible surface: 678.209  Positive charged surface: 397.776  Negative charged surface: 268.779  Volume: 380.5
  Hydrophobic surface: 495.485  Hydrophilic surface: 182.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.