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


CHEMDIV-ZINC04103845

 MMsINC code: MMs00926617
Type: Neutral
Formula: C24H21N3O3
SMILES:   o1cccc1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O3/c1-27-22(19-14-25-20-11-5-4-8-16(19)20)21(17-9-2-3-10-18(17)24(27)29)23(28)26-13-15-7-6-12-30-15/h2-12,14,21-22,25H,13H2,1H3,(H,26,28)/t21-,22-/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)=91.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.23329  SlogP: 4.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265014  Sterimol/B1: 2.02382  Sterimol/B2: 4.94937  Sterimol/B3: 6.27216
  Sterimol/B4: 8.25364  Sterimol/L: 14.9245 
 
 Surface and Volume Properties
  Accessible surface: 626.815  Positive charged surface: 369.594  Negative charged surface: 254.13  Volume: 378
  Hydrophobic surface: 527.099  Hydrophilic surface: 99.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.