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


PUBCHEM-ZINC05446386

 MMsINC code: MMs03272288
Type: Ionized
Formula: C22H30N7O2+
SMILES:   O1CCCC1Cn1nnnc1C(N1CC[NH+](CC1)C)C1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C22H29N7O2/c1-15-5-6-16-13-18(22(30)23-19(16)12-15)20(28-9-7-27(2)8-10-28)21-24-25-26-29(21)14-17-4-3-11-31-17/h5-6,12-13,17,20H,3-4,7-11,14H2,1-2H3,(H,23,30)/p+1/t17-,20-/m0/s1

Download   format file 
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)=75.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.529 g/mol  logS: -2.75826  SlogP: 0.42952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128265  Sterimol/B1: 2.20946  Sterimol/B2: 4.28818  Sterimol/B3: 4.90291
  Sterimol/B4: 10.6881  Sterimol/L: 16.3993 
 
 Surface and Volume Properties
  Accessible surface: 693.669  Positive charged surface: 502.663  Negative charged surface: 157.387  Volume: 415.375
  Hydrophobic surface: 557.239  Hydrophilic surface: 136.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03272287
PUBCHEM-ZINC05446386