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


PUBCHEM-ZINC03690138

 MMsINC code: MMs03043436
Type: Ionized
Formula: C25H29N2O2+
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(cc(OC)cc3C)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C25H28N2O2/c1-16-12-19(28-2)15-21-20(10-6-7-11-26)25(27-24(16)21)22-13-17-8-4-5-9-18(17)14-23(22)29-3/h4-5,8-9,12-15,27H,6-7,10-11,26H2,1-3H3/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)=76.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.519 g/mol  logS: -6.31461  SlogP: 4.87829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187028  Sterimol/B1: 2.09707  Sterimol/B2: 3.64201  Sterimol/B3: 7.07333
  Sterimol/B4: 11.4636  Sterimol/L: 18.0402 
 
 Surface and Volume Properties
  Accessible surface: 721.578  Positive charged surface: 545.009  Negative charged surface: 162.368  Volume: 406.5
  Hydrophobic surface: 617.875  Hydrophilic surface: 103.703
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03043435
PUBCHEM-ZINC03690138