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


PUBCHEM-ZINC03697738

 MMsINC code: MMs03047233
Type: Ionized
Formula: C26H33N4O+
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2CCC[NH+](C2)C)cc1
InChI:   InChI=1/C26H32N4O/c1-29-17-7-10-21(18-29)25-24-11-5-6-16-27-26(24)30(28-25)22-12-14-23(15-13-22)31-19-20-8-3-2-4-9-20/h2-4,8-9,12-15,21,27H,5-7,10-11,16-19H2,1H3/p+1/t21-/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)=99.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -4.54059  SlogP: 3.85797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496929  Sterimol/B1: 2.07034  Sterimol/B2: 2.47158  Sterimol/B3: 5.25931
  Sterimol/B4: 11.177  Sterimol/L: 20.1804 
 
 Surface and Volume Properties
  Accessible surface: 757.171  Positive charged surface: 557.42  Negative charged surface: 199.751  Volume: 437.125
  Hydrophobic surface: 682.58  Hydrophilic surface: 74.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03047232
PUBCHEM-ZINC03697738