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


ENAMINE-ZINC04013517

 MMsINC code: MMs01530599
Type: Tautomer
Formula: C18H24N5P
SMILES:   P(=Nc1ccccc1)(N(C)C)(N(C)C)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C18H24N5P/c1-15-18(23-14-10-9-13-17(23)19-15)24(21(2)3,22(4)5)20-16-11-7-6-8-12-16/h6-14H,1-5H3

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)=85.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.399 g/mol  logS: -1.89199  SlogP: 3.90552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234285  Sterimol/B1: 2.20307  Sterimol/B2: 3.23447  Sterimol/B3: 6.16904
  Sterimol/B4: 7.7969  Sterimol/L: 15.3426 
 
 Surface and Volume Properties
  Accessible surface: 545.862  Positive charged surface: 382.366  Negative charged surface: 163.496  Volume: 338.5
  Hydrophobic surface: 526.602  Hydrophilic surface: 19.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01530598
ENAMINE-ZINC04013517