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


NIH-ZINC04035413

 MMsINC code: MMs02527778
Type: Ionized
Formula: C27H34N5O2+
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)c1c2c(cccc2)c(nc1)N1CC[NH+](CC1)C
C
InChI:   InChI=1/C27H33N5O2/c1-3-29-12-14-31(15-13-29)26-22-9-5-4-8-21(22)23(20-28-26)27(33)32-18-16-30(17-19-32)24-10-6-7-11-25(24)34-2/h4-11,20H,3,12-19H2,1-2H3/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)=177.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.602 g/mol  logS: -4.55395  SlogP: 1.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800427  Sterimol/B1: 2.59632  Sterimol/B2: 4.11234  Sterimol/B3: 6.22274
  Sterimol/B4: 7.1224  Sterimol/L: 21.5315 
 
 Surface and Volume Properties
  Accessible surface: 763.902  Positive charged surface: 572.143  Negative charged surface: 185.037  Volume: 468.125
  Hydrophobic surface: 648.718  Hydrophilic surface: 115.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02527777
NIH-ZINC04035413