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


CHEMBRIDGE-ZINC00617284

 MMsINC code: MMs00634892
Type: Tautomer
Formula: C19H24N4
SMILES:   n1c2c(n(C)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C19H24N4/c1-4-23(5-2)16-12-10-15(11-13-16)14-20-19-21-17-8-6-7-9-18(17)22(19)3/h6-13H,4-5,14H2,1-3H3,(H,20,21)

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)=58.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -4.44652  SlogP: 4.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538225  Sterimol/B1: 2.17222  Sterimol/B2: 2.91432  Sterimol/B3: 4.63335
  Sterimol/B4: 6.24599  Sterimol/L: 18.1493 
 
 Surface and Volume Properties
  Accessible surface: 615.236  Positive charged surface: 424.151  Negative charged surface: 191.085  Volume: 328.125
  Hydrophobic surface: 510.326  Hydrophilic surface: 104.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00634891
CHEMBRIDGE-ZINC00617284