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


ENAMINE-ZINC05071680

 MMsINC code: MMs01582976
Type: Neutral
Formula: C19H18N4O2
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C1=NNC(=O)CC1C
InChI:   InChI=1/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)/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)=100.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -5.33924  SlogP: 3.0986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246229  Sterimol/B1: 2.1593  Sterimol/B2: 3.41002  Sterimol/B3: 4.23013
  Sterimol/B4: 5.49132  Sterimol/L: 19.8449 
 
 Surface and Volume Properties
  Accessible surface: 589.416  Positive charged surface: 374.824  Negative charged surface: 214.592  Volume: 314.125
  Hydrophobic surface: 426.554  Hydrophilic surface: 162.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.