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


PUBCHEM-ZINC00921299

 MMsINC code: MMs02743068
Type: Neutral
Formula: C25H26N4O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H26N4O3/c30-21-13-11-18(12-14-21)23(24(31)28-19-7-3-1-4-8-19)29(20-9-5-2-6-10-20)25(32)22-17-26-15-16-27-22/h2,5-6,9-17,19,23,30H,1,3-4,7-8H2,(H,28,31)/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)=177.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -3.93518  SlogP: 4.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106139  Sterimol/B1: 3.18245  Sterimol/B2: 5.6655  Sterimol/B3: 6.05883
  Sterimol/B4: 7.86826  Sterimol/L: 15.9654 
 
 Surface and Volume Properties
  Accessible surface: 670.683  Positive charged surface: 502.895  Negative charged surface: 167.788  Volume: 412.375
  Hydrophobic surface: 559.752  Hydrophilic surface: 110.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.