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


PUBCHEM-ZINC05552811

 MMsINC code: MMs03305168
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)CC)C
InChI:   InChI=1/C23H23N3O3/c1-3-16-18-19(21(28)26(20(18)27)13-14-9-5-4-6-10-14)23(24-16)15-11-7-8-12-17(15)25(2)22(23)29/h4-12,16,18-19,24H,3,13H2,1-2H3/t16-,18-,19+,23-/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)=68.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -3.93173  SlogP: 2.6194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211753  Sterimol/B1: 2.54154  Sterimol/B2: 4.8512  Sterimol/B3: 5.08967
  Sterimol/B4: 9.36656  Sterimol/L: 14.7727 
 
 Surface and Volume Properties
  Accessible surface: 608.216  Positive charged surface: 382.274  Negative charged surface: 225.943  Volume: 371.5
  Hydrophobic surface: 495.604  Hydrophilic surface: 112.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.