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


PUBCHEM-ZINC06565031

 MMsINC code: MMs03799621
Type: Neutral
Formula: C21H25N5S
SMILES:   S=C(N(Cc1cccnc1)CCCn1ccnc1)NC(C)c1ccccc1
InChI:   InChI=1/C21H25N5S/c1-18(20-8-3-2-4-9-20)24-21(27)26(16-19-7-5-10-22-15-19)13-6-12-25-14-11-23-17-25/h2-5,7-11,14-15,17-18H,6,12-13,16H2,1H3,(H,24,27)/t18-/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)=71.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.532 g/mol  logS: -4.05113  SlogP: 4.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118633  Sterimol/B1: 2.38603  Sterimol/B2: 5.45094  Sterimol/B3: 6.16009
  Sterimol/B4: 7.85281  Sterimol/L: 16.3641 
 
 Surface and Volume Properties
  Accessible surface: 668.472  Positive charged surface: 433.812  Negative charged surface: 234.66  Volume: 382.25
  Hydrophobic surface: 543.074  Hydrophilic surface: 125.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.