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


NIH-ZINC04388528

 MMsINC code: MMs02535016
Type: Neutral
Formula: C25H32N4O3
SMILES:   O(C)c1ccc(N(C(=O)c2ccc(nc2)N2CCCCC2)CC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C25H32N4O3/c1-32-22-12-10-21(11-13-22)29(18-24(30)27-20-7-3-4-8-20)25(31)19-9-14-23(26-17-19)28-15-5-2-6-16-28/h9-14,17,20H,2-8,15-16,18H2,1H3,(H,27,30)

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)=214.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.556 g/mol  logS: -4.16243  SlogP: 3.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363256  Sterimol/B1: 2.73826  Sterimol/B2: 3.55855  Sterimol/B3: 3.67646
  Sterimol/B4: 9.92662  Sterimol/L: 20.0028 
 
 Surface and Volume Properties
  Accessible surface: 745.556  Positive charged surface: 562.071  Negative charged surface: 183.486  Volume: 430
  Hydrophobic surface: 658.058  Hydrophilic surface: 87.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.