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


PUBCHEM-ZINC02914325

 MMsINC code: MMs02958565
Type: Ionized
Formula: C31H31N2O+
SMILES:   OC(Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C31H30N2O/c1-23-17-18-29-28(19-23)30(25-13-7-3-8-14-25)31(26-15-9-4-10-16-26)33(29)22-27(34)21-32-20-24-11-5-2-6-12-24/h2-19,27,32,34H,20-22H2,1H3/p+1/t27-/m1/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)=91.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.602 g/mol  logS: -8.17218  SlogP: 5.94102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11322  Sterimol/B1: 2.32857  Sterimol/B2: 4.16192  Sterimol/B3: 5.22611
  Sterimol/B4: 12.592  Sterimol/L: 18.8869 
 
 Surface and Volume Properties
  Accessible surface: 795.077  Positive charged surface: 503.161  Negative charged surface: 287.515  Volume: 476.5
  Hydrophobic surface: 745.49  Hydrophilic surface: 49.587
 
 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:


MMs02958564
PUBCHEM-ZINC02914325