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


AURORAFEINCHEMIE-ZINC04023615

 MMsINC code: MMs00460899
Type: Ionized
Formula: C23H42NO+
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)C[NH2+]C(C)C
InChI:   InChI=1/C23H41NO/c1-16(2)24-15-23(25)14-11-20-18-9-8-17-7-5-6-12-21(17,3)19(18)10-13-22(20,23)4/h16-20,24-25H,5-15H2,1-4H3/p+1/t17-,18+,19-,20+,21+,22+,23-/m1/s1

Download   format file 
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)=109.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.595 g/mol  logS: -7.02095  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111963  Sterimol/B1: 2.69709  Sterimol/B2: 2.80802  Sterimol/B3: 5.39935
  Sterimol/B4: 6.7871  Sterimol/L: 17.2934 
 
 Surface and Volume Properties
  Accessible surface: 607.709  Positive charged surface: 488.087  Negative charged surface: 119.622  Volume: 395.125
  Hydrophobic surface: 512.952  Hydrophilic surface: 94.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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:


MMs00460898
AURORAFEINCHEMIE-ZINC04023615