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


PUBCHEM-ZINC06579200

 MMsINC code: MMs03806445
Type: Ionized
Formula: C28H32N3O+
SMILES:   O=C(N1CC(C(C1)C[NH+]1CCC(CC1)c1ccccc1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C28H31N3O/c32-28(25-12-7-15-29-18-25)31-20-26(27(21-31)24-10-5-2-6-11-24)19-30-16-13-23(14-17-30)22-8-3-1-4-9-22/h1-12,15,18,23,26-27H,13-14,16-17,19-21H2/p+1/t26-,27+/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)=93.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.584 g/mol  logS: -4.22579  SlogP: 3.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096068  Sterimol/B1: 3.7606  Sterimol/B2: 4.70663  Sterimol/B3: 5.88217
  Sterimol/B4: 8.51733  Sterimol/L: 17.3908 
 
 Surface and Volume Properties
  Accessible surface: 753.75  Positive charged surface: 512.757  Negative charged surface: 240.993  Volume: 448.875
  Hydrophobic surface: 687.435  Hydrophilic surface: 66.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03806444
PUBCHEM-ZINC06579200