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


CHEMBLOCK-ZINC04357362

 MMsINC code: MMs00548859
Type: Neutral
Formula: C27H27N2+
SMILES:   [NH+]12CCCC1(c1n(c3c(c1CC2)cccc3)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H26N2/c1-3-10-21(11-4-1)20-29-25-15-8-7-14-23(25)24-16-19-28-18-9-17-27(28,26(24)29)22-12-5-2-6-13-22/h1-8,10-15H,9,16-20H2/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)=93.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.527 g/mol  logS: -5.84082  SlogP: 4.74587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337011  Sterimol/B1: 2.16313  Sterimol/B2: 4.49136  Sterimol/B3: 4.76236
  Sterimol/B4: 10.1598  Sterimol/L: 14.0622 
 
 Surface and Volume Properties
  Accessible surface: 588.797  Positive charged surface: 420.325  Negative charged surface: 164.392  Volume: 402.25
  Hydrophobic surface: 558.829  Hydrophilic surface: 29.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00548860
CHEMBLOCK-ZINC04357362