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


ENAMINE-ZINC06787796

 MMsINC code: MMs01697672
Type: Ionized
Formula: C20H25N4O3+
SMILES:   O1CCOc2c1cc(NC(=O)C([NH+]1CCN(CC1)c1ncccc1)C)cc2
InChI:   InChI=1/C20H24N4O3/c1-15(23-8-10-24(11-9-23)19-4-2-3-7-21-19)20(25)22-16-5-6-17-18(14-16)27-13-12-26-17/h2-7,14-15H,8-13H2,1H3,(H,22,25)/p+1/t15-/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)=116.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -2.96099  SlogP: 0.5849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361795  Sterimol/B1: 2.21567  Sterimol/B2: 2.34844  Sterimol/B3: 4.9479
  Sterimol/B4: 6.21352  Sterimol/L: 21.4536 
 
 Surface and Volume Properties
  Accessible surface: 645.154  Positive charged surface: 484.385  Negative charged surface: 160.769  Volume: 361.375
  Hydrophobic surface: 539.574  Hydrophilic surface: 105.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01697670
ENAMINE-ZINC06787796