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


PUBCHEM-ZINC05980521

 MMsINC code: MMs03475811
Type: Neutral
Formula: C19H21N3O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1nc(ccc1)C
InChI:   InChI=1/C19H21N3O/c1-3-23-13-7-8-16-15(11-13)14-9-10-20-19(18(14)22-16)17-6-4-5-12(2)21-17/h4-8,11,19-20,22H,3,9-10H2,1-2H3/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)=74.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -3.10573  SlogP: 3.60059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938689  Sterimol/B1: 3.87896  Sterimol/B2: 4.26233  Sterimol/B3: 4.29271
  Sterimol/B4: 6.30202  Sterimol/L: 16.771 
 
 Surface and Volume Properties
  Accessible surface: 585.565  Positive charged surface: 404.649  Negative charged surface: 174.938  Volume: 309.875
  Hydrophobic surface: 514.32  Hydrophilic surface: 71.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03475812
PUBCHEM-ZINC05980521