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


NIH-ZINC04083307

 MMsINC code: MMs02530553
Type: Neutral
Formula: C25H30N4O5
SMILES:   O1c2cc(N(C(=O)CCC(=O)Nc3nccc(c3)C)CC(=O)NC3CCCCC3)ccc2OC1
InChI:   InChI=1/C25H30N4O5/c1-17-11-12-26-22(13-17)28-23(30)9-10-25(32)29(15-24(31)27-18-5-3-2-4-6-18)19-7-8-20-21(14-19)34-16-33-20/h7-8,11-14,18H,2-6,9-10,15-16H2,1H3,(H,27,31)(H,26,28,30)

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)=95.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.538 g/mol  logS: -4.3671  SlogP: 3.31952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618076  Sterimol/B1: 2.6943  Sterimol/B2: 3.62942  Sterimol/B3: 4.88015
  Sterimol/B4: 10.3718  Sterimol/L: 21.9587 
 
 Surface and Volume Properties
  Accessible surface: 800.465  Positive charged surface: 587.712  Negative charged surface: 212.753  Volume: 443
  Hydrophobic surface: 625.98  Hydrophilic surface: 174.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.