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


CHEMBRIDGE-ZINC01227467

 MMsINC code: MMs00691238
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(C(=O)C1CCC[NH+](C1)Cc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C23H28N2O2/c1-3-25-21-10-6-5-9-19(21)20-14-17(11-12-22(20)25)15-24-13-7-8-18(16-24)23(26)27-4-2/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3/p+1/t18-/m1/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)=37.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -4.63398  SlogP: 3.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556713  Sterimol/B1: 2.43205  Sterimol/B2: 2.87596  Sterimol/B3: 5.2614
  Sterimol/B4: 8.34282  Sterimol/L: 20.4828 
 
 Surface and Volume Properties
  Accessible surface: 680.393  Positive charged surface: 472.795  Negative charged surface: 197.266  Volume: 381.75
  Hydrophobic surface: 587.933  Hydrophilic surface: 92.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00691237
CHEMBRIDGE-ZINC01227467