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


PUBCHEM-ZINC06486999

 MMsINC code: MMs03761825
Type: Ionized
Formula: C24H28N4O+2
SMILES:   O=C(Nc1cc2c(CC[NH2+]C2C(C)C)cc1)c1cc2c(cc(cc2)C(=[NH2+])N)cc
1
InChI:   InChI=1/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/p+2/t22-/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)=72.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -6.29197  SlogP: 1.46857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363119  Sterimol/B1: 2.39796  Sterimol/B2: 3.86459  Sterimol/B3: 3.87865
  Sterimol/B4: 8.47444  Sterimol/L: 20.8876 
 
 Surface and Volume Properties
  Accessible surface: 699.485  Positive charged surface: 477.602  Negative charged surface: 211.07  Volume: 399
  Hydrophobic surface: 472.903  Hydrophilic surface: 226.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03761824
PUBCHEM-ZINC06486999