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


NIH-ZINC04056994

 MMsINC code: MMs02529619
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CNC(=O)c2ccccc2)c2cccnc2)cc1
InChI:   InChI=1/C25H28N4O2/c1-31-23-11-9-22(10-12-23)28-14-16-29(17-15-28)24(21-8-5-13-26-18-21)19-27-25(30)20-6-3-2-4-7-20/h2-13,18,24H,14-17,19H2,1H3,(H,27,30)/p+1/t24-/m1/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)=136.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -3.83524  SlogP: 2.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531363  Sterimol/B1: 2.8765  Sterimol/B2: 4.50119  Sterimol/B3: 5.24595
  Sterimol/B4: 6.83687  Sterimol/L: 22.2323 
 
 Surface and Volume Properties
  Accessible surface: 724.836  Positive charged surface: 519.509  Negative charged surface: 205.327  Volume: 425.625
  Hydrophobic surface: 636.907  Hydrophilic surface: 87.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02529618
NIH-ZINC04056994