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


NIH-ZINC04092772

 MMsINC code: MMs02530743
Type: Neutral
Formula: C25H27N3O4
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)Cc1cc(OC)ccc1
InChI:   InChI=1/C25H27N3O4/c1-31-21-11-4-7-18(15-21)17-28(25(30)22-12-6-14-32-22)23(19-8-5-13-26-16-19)24(29)27-20-9-2-3-10-20/h4-8,11-16,20,23H,2-3,9-10,17H2,1H3,(H,27,29)/t23-/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)=140.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.508 g/mol  logS: -4.63312  SlogP: 4.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266053  Sterimol/B1: 3.20673  Sterimol/B2: 4.55849  Sterimol/B3: 5.66783
  Sterimol/B4: 8.89108  Sterimol/L: 15.0007 
 
 Surface and Volume Properties
  Accessible surface: 637.751  Positive charged surface: 442.129  Negative charged surface: 195.622  Volume: 417.375
  Hydrophobic surface: 569.253  Hydrophilic surface: 68.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.