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


CHEMDIV-ZINC06899592

MMsINC code: MMs01058217

Type: Neutral
Formula: C18H21N5
SMILES:   n1cnc2n3CCCCCc3nc2c1Nc1ccc(cc1)CC
InChI:   InChI=1/C18H21N5/c1-2-13-7-9-14(10-8-13)21-17-16-18(20-12-19-17)23-11-5-3-4-6-15(23)22-16/h7-10,12H,2-6,11H2,1H3,(H,19,20,21)

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)=79.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -4.90767  SlogP: 4.12504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272863  Sterimol/B1: 2.33156  Sterimol/B2: 3.88491  Sterimol/B3: 3.89497
  Sterimol/B4: 5.16775  Sterimol/L: 18.5416 
 
 Surface and Volume Properties
  Accessible surface: 571.872  Positive charged surface: 427.707  Negative charged surface: 144.165  Volume: 306.875
  Hydrophobic surface: 459.709  Hydrophilic surface: 112.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.