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


ENAMINE-ZINC04829838

 MMsINC code: MMs01554813
Type: Neutral
Formula: C18H19N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)N1CCc2c1cccc2)C)C
InChI:   InChI=1/C18H19N5O3/c1-11(16(24)22-9-8-12-6-4-5-7-13(12)22)23-10-19-15-14(23)17(25)21(3)18(26)20(15)2/h4-7,10-11H,8-9H2,1-3H3/t11-/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)=29.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -3.08985  SlogP: 1.77067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135648  Sterimol/B1: 1.99399  Sterimol/B2: 4.17376  Sterimol/B3: 5.15084
  Sterimol/B4: 6.6588  Sterimol/L: 15.7463 
 
 Surface and Volume Properties
  Accessible surface: 575.651  Positive charged surface: 410.187  Negative charged surface: 165.465  Volume: 326.75
  Hydrophobic surface: 451.352  Hydrophilic surface: 124.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01554814
ENAMINE-ZINC04829838