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


CHEMBRIDGE-ZINC00376536

 MMsINC code: MMs00611316
Type: Ionized
Formula: C23H29N2O+
SMILES:   O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C1CCCC1
InChI:   InChI=1/C23H28N2O/c26-23(21-13-7-8-14-21)25-17-15-24(16-18-25)22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2/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)=84.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -4.55456  SlogP: 2.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094125  Sterimol/B1: 2.27789  Sterimol/B2: 3.5651  Sterimol/B3: 4.17265
  Sterimol/B4: 9.56489  Sterimol/L: 16.3553 
 
 Surface and Volume Properties
  Accessible surface: 640.715  Positive charged surface: 448.475  Negative charged surface: 192.24  Volume: 375.875
  Hydrophobic surface: 604.773  Hydrophilic surface: 35.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00611315
CHEMBRIDGE-ZINC00376536