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


NANOSIN-ZINC04420937

 MMsINC code: MMs02206614
Type: Ionized
Formula: C35H38N3O+
SMILES:   OC(CN1CC[NH+](CC1)Cc1ccccc1)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c
1ccccc1
InChI:   InChI=1/C35H37N3O/c1-27-17-18-33-32(23-27)34(29-13-7-3-8-14-29)35(30-15-9-4-10-16-30)38(33)26-31(39)25-37-21-19-36(20-22-37)24-28-11-5-2-6-12-28/h2-18,23,31,39H,19-22,24-26H2,1H3/p+1/t31-/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)=135.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.709 g/mol  logS: -8.34986  SlogP: 5.57812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628339  Sterimol/B1: 2.23655  Sterimol/B2: 3.92471  Sterimol/B3: 5.23863
  Sterimol/B4: 12.8377  Sterimol/L: 22.9091 
 
 Surface and Volume Properties
  Accessible surface: 888.238  Positive charged surface: 600.695  Negative charged surface: 283.323  Volume: 549
  Hydrophobic surface: 845.68  Hydrophilic surface: 42.558
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02206613
NANOSIN-ZINC04420937