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


PUBCHEM-ZINC03689379

 MMsINC code: MMs03043055
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C26H31N3O/c1-3-4-9-18-10-7-12-19-20(11-5-6-16-27)25(29-24(18)19)22-14-15-23(30-2)26-21(22)13-8-17-28-26/h7-8,10,12-15,17,29H,3-6,9,11,16,27H2,1-2H3/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)=76.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.52055  SlogP: 5.29884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216723  Sterimol/B1: 2.06303  Sterimol/B2: 5.7321  Sterimol/B3: 7.66587
  Sterimol/B4: 8.33846  Sterimol/L: 16.123 
 
 Surface and Volume Properties
  Accessible surface: 746.546  Positive charged surface: 579.835  Negative charged surface: 160.371  Volume: 429.75
  Hydrophobic surface: 608.958  Hydrophilic surface: 137.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03043054
PUBCHEM-ZINC03689379