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


PUBCHEM-ZINC06069489

 MMsINC code: MMs03522395
Type: Ionized
Formula: C27H29N4O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCC[NH+](C)C)
C
InChI:   InChI=1/C27H28N4O/c1-18-21-11-12-28-27(29-13-14-31(2)3)24(21)16-23-22-15-20(9-10-25(22)30-26(18)23)32-17-19-7-5-4-6-8-19/h4-12,15-16,30H,13-14,17H2,1-3H3,(H,28,29)/p+1

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)=107.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.556 g/mol  logS: -6.10117  SlogP: 4.57952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312292  Sterimol/B1: 2.04748  Sterimol/B2: 3.64461  Sterimol/B3: 3.68565
  Sterimol/B4: 12.7812  Sterimol/L: 17.8717 
 
 Surface and Volume Properties
  Accessible surface: 780.215  Positive charged surface: 539.025  Negative charged surface: 220.069  Volume: 435.625
  Hydrophobic surface: 671.132  Hydrophilic surface: 109.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03522394
PUBCHEM-ZINC06069489