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


COMGENEX-ZINC06723951

 MMsINC code: MMs01194693
Type: Neutral
Formula: C20H31N5O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)CCN(C)C)NC(C)C
InChI:   InChI=1/C20H31N5O/c1-16(2)22-20(26)25(12-11-23(4)5)15-19-21-9-10-24(19)14-18-8-6-7-17(3)13-18/h6-10,13,16H,11-12,14-15H2,1-5H3,(H,22,26)

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)=46.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.502 g/mol  logS: -2.39042  SlogP: 3.25422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259673  Sterimol/B1: 2.3547  Sterimol/B2: 2.50821  Sterimol/B3: 8.86534
  Sterimol/B4: 9.66802  Sterimol/L: 15.6863 
 
 Surface and Volume Properties
  Accessible surface: 668.036  Positive charged surface: 502.455  Negative charged surface: 165.581  Volume: 378.375
  Hydrophobic surface: 578.084  Hydrophilic surface: 89.952
 
 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


MMs01194694
COMGENEX-ZINC06723951