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


IFLAB-ZINC04376091

 MMsINC code: MMs02050065
Type: Tautomer
Formula: C19H21N3
SMILES:   [nH]1c2c(cccc2)c(CCNC(=N)c2ccc(cc2)C)c1C
InChI:   InChI=1/C19H21N3/c1-13-7-9-15(10-8-13)19(20)21-12-11-16-14(2)22-18-6-4-3-5-17(16)18/h3-10,22H,11-12H2,1-2H3,(H2,20,21)

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)=57.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -4.63835  SlogP: 3.94238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609906  Sterimol/B1: 3.06699  Sterimol/B2: 4.82602  Sterimol/B3: 4.91389
  Sterimol/B4: 5.51489  Sterimol/L: 18.0374 
 
 Surface and Volume Properties
  Accessible surface: 581.046  Positive charged surface: 348.691  Negative charged surface: 227.852  Volume: 306.5
  Hydrophobic surface: 495.736  Hydrophilic surface: 85.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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:


MMs02050064
IFLAB-ZINC04376091