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


PUBCHEM-ZINC02191383

 MMsINC code: MMs02883849
Type: Ionized
Formula: C22H31N4O+
SMILES:   O=C(NCCNc1cc(nc2c1cccc2C)C)C1=CC([NH2+]C1(C)C)(C)C
InChI:   InChI=1/C22H30N4O/c1-14-8-7-9-16-18(12-15(2)25-19(14)16)23-10-11-24-20(27)17-13-21(3,4)26-22(17,5)6/h7-9,12-13,26H,10-11H2,1-6H3,(H,23,25)(H,24,27)/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)=64.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -4.13195  SlogP: 2.44034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591749  Sterimol/B1: 4.50358  Sterimol/B2: 4.58569  Sterimol/B3: 4.79671
  Sterimol/B4: 5.75046  Sterimol/L: 19.4344 
 
 Surface and Volume Properties
  Accessible surface: 695.933  Positive charged surface: 495.352  Negative charged surface: 195.271  Volume: 389.375
  Hydrophobic surface: 556.315  Hydrophilic surface: 139.618
 
 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:


MMs02883848
PUBCHEM-ZINC02191383