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


CHEMDIV-ZINC04669794

 MMsINC code: MMs00940865
Type: Ionized
Formula: C27H37N4O+
SMILES:   O=C(NCCC[NH+](CCC)CCC)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C27H36N4O/c1-4-17-31(18-5-2)19-9-16-28-27(32)24-20-26(30-25-11-8-7-10-23(24)25)29-22-14-12-21(6-3)13-15-22/h7-8,10-15,20H,4-6,9,16-19H2,1-3H3,(H,28,32)(H,29,30)/p+1

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)=58.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.62 g/mol  logS: -6.1735  SlogP: 4.36557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346358  Sterimol/B1: 2.5096  Sterimol/B2: 5.6509  Sterimol/B3: 6.2778
  Sterimol/B4: 8.24669  Sterimol/L: 22.8523 
 
 Surface and Volume Properties
  Accessible surface: 845.314  Positive charged surface: 584.624  Negative charged surface: 256.043  Volume: 469.375
  Hydrophobic surface: 692.3  Hydrophilic surface: 153.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00940864
CHEMDIV-ZINC04669794