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


COMGENEX-ZINC06695530

 MMsINC code: MMs01187170
Type: Neutral
Formula: C19H28N4O2S
SMILES:   S1CC(=O)N(CCN2CCN(CC2)C(=O)NCC)C1c1ccc(cc1)C
InChI:   InChI=1/C19H28N4O2S/c1-3-20-19(25)22-11-8-21(9-12-22)10-13-23-17(24)14-26-18(23)16-6-4-15(2)5-7-16/h4-7,18H,3,8-14H2,1-2H3,(H,20,25)/t18-/m1/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)=60.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -3.20213  SlogP: 2.01162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749322  Sterimol/B1: 3.68357  Sterimol/B2: 4.0526  Sterimol/B3: 4.71438
  Sterimol/B4: 7.64955  Sterimol/L: 16.3439 
 
 Surface and Volume Properties
  Accessible surface: 664.086  Positive charged surface: 472.578  Negative charged surface: 191.508  Volume: 368.25
  Hydrophobic surface: 522.837  Hydrophilic surface: 141.249
 
 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


MMs01187171
COMGENEX-ZINC06695530