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


NCID-ZINC04411124

 MMsINC code: MMs02385797
Type: Ionized
Formula: C30H44NO+
SMILES:   OC(C[NH+](CCCCC)CCCCC)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C30H43NO/c1-6-8-10-16-31(17-11-9-7-2)21-30(32)26-18-23(5)27-14-13-25-19-24(22(3)4)12-15-28(25)29(27)20-26/h12-15,18-20,22,30,32H,6-11,16-17,21H2,1-5H3/p+1/t30-/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)=86.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.688 g/mol  logS: -9.88228  SlogP: 6.81902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047346  Sterimol/B1: 2.40056  Sterimol/B2: 3.17458  Sterimol/B3: 4.90051
  Sterimol/B4: 12.7665  Sterimol/L: 20.3082 
 
 Surface and Volume Properties
  Accessible surface: 864.036  Positive charged surface: 622.502  Negative charged surface: 219.785  Volume: 497.5
  Hydrophobic surface: 744.067  Hydrophilic surface: 119.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02385796
NCID-ZINC04411124