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


CHEMBLOCK-ZINC00099645

 MMsINC code: MMs00497579
Type: Ionized
Formula: C19H17N2O2+
SMILES:   O1c2cc(ccc2OC1)C1[NH2+]Cc2c(-n3c1ccc3)cccc2
InChI:   InChI=1/C19H16N2O2/c1-2-5-15-14(4-1)11-20-19(16-6-3-9-21(15)16)13-7-8-17-18(10-13)23-12-22-17/h1-10,19-20H,11-12H2/p+1/t19-/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)=56.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.357 g/mol  logS: -3.2604  SlogP: 2.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151351  Sterimol/B1: 2.58694  Sterimol/B2: 3.02892  Sterimol/B3: 4.61511
  Sterimol/B4: 7.62742  Sterimol/L: 14.7983 
 
 Surface and Volume Properties
  Accessible surface: 531.386  Positive charged surface: 333.53  Negative charged surface: 197.855  Volume: 295.625
  Hydrophobic surface: 424.559  Hydrophilic surface: 106.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00497578
CHEMBLOCK-ZINC00099645