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


NCID-ZINC02030136

 MMsINC code: MMs02378443
Type: Neutral
Formula: C14H20N5+
SMILES:   [nH+]1c2cc(C)c(cc2n2c1N=C(NC2(CC)C)N)C
InChI:   InChI=1/C14H19N5/c1-5-14(4)18-12(15)17-13-16-10-6-8(2)9(3)7-11(10)19(13)14/h6-7H,5H2,1-4H3,(H3,15,16,17,18)/p+1/t14-/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)=-65.1145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.349 g/mol  logS: -4.52884  SlogP: 2.01584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762023  Sterimol/B1: 2.1631  Sterimol/B2: 2.43955  Sterimol/B3: 4.8271
  Sterimol/B4: 7.19201  Sterimol/L: 13.3877 
 
 Surface and Volume Properties
  Accessible surface: 485.834  Positive charged surface: 346.642  Negative charged surface: 139.193  Volume: 262
  Hydrophobic surface: 304.743  Hydrophilic surface: 181.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs02378444
NCID-ZINC02030136