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


CHEMDIV-ZINC07000342

MMsINC code: MMs01069234

Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(Nc1ccc(cc1)CC)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O/c1-4-19-6-8-21(9-7-19)28-25(30)23-16-27-29(22-10-5-17(2)18(3)15-22)24(23)20-11-13-26-14-12-20/h5-10,15-16,20,26H,4,11-14H2,1-3H3,(H,28,30)/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)=68.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.8032  SlogP: 3.74461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464669  Sterimol/B1: 2.19657  Sterimol/B2: 4.09159  Sterimol/B3: 5.18486
  Sterimol/B4: 6.48339  Sterimol/L: 21.0892 
 
 Surface and Volume Properties
  Accessible surface: 713.192  Positive charged surface: 501.572  Negative charged surface: 211.62  Volume: 420
  Hydrophobic surface: 624.865  Hydrophilic surface: 88.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01069233
CHEMDIV-ZINC07000342