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


PUBCHEM-ZINC06871200

 MMsINC code: MMs03884672
Type: Ionized
Formula: C24H27N2O+
SMILES:   OC(C([NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)C)c1ccccc1
InChI:   InChI=1/C24H26N2O/c1-3-26-22-12-8-7-11-20(22)21-15-18(13-14-23(21)26)16-25-17(2)24(27)19-9-5-4-6-10-19/h4-15,17,24-25,27H,3,16H2,1-2H3/p+1/t17-,24+/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)=67.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.493 g/mol  logS: -5.35136  SlogP: 4.6282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149885  Sterimol/B1: 2.07106  Sterimol/B2: 3.72673  Sterimol/B3: 6.39306
  Sterimol/B4: 7.25037  Sterimol/L: 14.8116 
 
 Surface and Volume Properties
  Accessible surface: 667.057  Positive charged surface: 417.645  Negative charged surface: 238.775  Volume: 382.75
  Hydrophobic surface: 586.977  Hydrophilic surface: 80.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03884671
PUBCHEM-ZINC06871200