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


IBS-ZINC05556685

 MMsINC code: MMs01955646
Type: Tautomer
Formula: C18H23N5
SMILES:   n12ncc(c1N=C(C=C2NCCCN(C)C)C)-c1ccccc1
InChI:   InChI=1/C18H23N5/c1-14-12-17(19-10-7-11-22(2)3)23-18(21-14)16(13-20-23)15-8-5-4-6-9-15/h4-6,8-9,12-13,19H,7,10-11H2,1-3H3

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)=99.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.417 g/mol  logS: -3.55834  SlogP: 2.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278691  Sterimol/B1: 1.969  Sterimol/B2: 2.85176  Sterimol/B3: 3.48626
  Sterimol/B4: 8.26762  Sterimol/L: 19.7897 
 
 Surface and Volume Properties
  Accessible surface: 617.617  Positive charged surface: 461.093  Negative charged surface: 156.524  Volume: 323.125
  Hydrophobic surface: 569.087  Hydrophilic surface: 48.53
 
 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:  
   
Parent related molecule:


MMs01955645
IBS-ZINC05556685