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


IFLAB-ZINC05259289

 MMsINC code: MMs02088184
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-20-11-7-17(15-21(20)30-2)23(28)24-18-8-5-16(6-9-18)19-10-12-22(26-25-19)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)

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)=185.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.37654  SlogP: 4.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145178  Sterimol/B1: 2.16176  Sterimol/B2: 2.65922  Sterimol/B3: 4.1192
  Sterimol/B4: 7.34527  Sterimol/L: 23.1835 
 
 Surface and Volume Properties
  Accessible surface: 708.654  Positive charged surface: 491.432  Negative charged surface: 211.529  Volume: 390.375
  Hydrophobic surface: 595.398  Hydrophilic surface: 113.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.