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


ENAMINE-ZINC03265981

 MMsINC code: MMs01339671
Type: Neutral
Formula: C21H20N4O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H20N4O3/c1-13-6-8-15(9-7-13)23-19(26)12-25-20(27)18(24-21(25)28)10-14-11-22-17-5-3-2-4-16(14)17/h2-9,11,18,22H,10,12H2,1H3,(H,23,26)(H,24,28)/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)=56.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.62411  SlogP: 2.57789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066609  Sterimol/B1: 2.38229  Sterimol/B2: 3.12964  Sterimol/B3: 5.38068
  Sterimol/B4: 7.49098  Sterimol/L: 18.1587 
 
 Surface and Volume Properties
  Accessible surface: 642.22  Positive charged surface: 380.459  Negative charged surface: 258.525  Volume: 353.375
  Hydrophobic surface: 466.603  Hydrophilic surface: 175.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.