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


CHEMDIV-ZINC06732823

 MMsINC code: MMs01004330
Type: Ionized
Formula: C23H35N2O4+
SMILES:   O(CC(O)C[NH2+]C1CCCCC1C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C23H34N2O4/c1-5-28-23(27)22-16(3)25(4)21-11-10-18(12-19(21)22)29-14-17(26)13-24-20-9-7-6-8-15(20)2/h10-12,15,17,20,24,26H,5-9,13-14H2,1-4H3/p+1/t15-,17-,20-/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)=57.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -3.85442  SlogP: 2.90442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244669  Sterimol/B1: 2.5137  Sterimol/B2: 3.02935  Sterimol/B3: 4.60496
  Sterimol/B4: 8.85609  Sterimol/L: 22.0021 
 
 Surface and Volume Properties
  Accessible surface: 741.34  Positive charged surface: 566.655  Negative charged surface: 169.451  Volume: 418.875
  Hydrophobic surface: 616.966  Hydrophilic surface: 124.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01004329
CHEMDIV-ZINC06732823