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


NCID-ZINC01562725

 MMsINC code: MMs02224635
Type: Ionized
Formula: C29H41N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1cc(C)c(cc1)C)c1c2CCCCc2c2CCCCc2c1
InChI:   InChI=1/C29H40N2O2/c1-21-11-12-24(17-22(21)2)31-15-13-30(14-16-31)19-25(32)20-33-29-18-23-7-3-4-8-26(23)27-9-5-6-10-28(27)29/h11-12,17-18,25,32H,3-10,13-16,19-20H2,1-2H3/p+1/t25-/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)=128.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.659 g/mol  logS: -7.36368  SlogP: 3.20572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336461  Sterimol/B1: 4.17533  Sterimol/B2: 4.33777  Sterimol/B3: 5.42311
  Sterimol/B4: 6.21998  Sterimol/L: 23.7216 
 
 Surface and Volume Properties
  Accessible surface: 807.788  Positive charged surface: 629.531  Negative charged surface: 178.256  Volume: 478.125
  Hydrophobic surface: 750.625  Hydrophilic surface: 57.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02224634
NCID-ZINC01562725