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


PUBCHEM-ZINC05421925

 MMsINC code: MMs03264533
Type: Ionized
Formula: C25H33N2O+
SMILES:   OC1(C2CCCC1CCC2[NH+]1CCN(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N2O/c28-25(20-8-3-1-4-9-20)21-10-7-13-23(25)24(15-14-21)27-18-16-26(17-19-27)22-11-5-2-6-12-22/h1-6,8-9,11-12,21,23-24,28H,7,10,13-19H2/p+1/t21-,23+,24+,25+/m0/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)=130.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.552 g/mol  logS: -4.67263  SlogP: 3.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713662  Sterimol/B1: 2.87554  Sterimol/B2: 4.09874  Sterimol/B3: 4.19648
  Sterimol/B4: 8.01498  Sterimol/L: 18.9394 
 
 Surface and Volume Properties
  Accessible surface: 641.882  Positive charged surface: 453.459  Negative charged surface: 188.423  Volume: 403.25
  Hydrophobic surface: 593.381  Hydrophilic surface: 48.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03264532
PUBCHEM-ZINC05421925