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


PUBCHEM-ZINC03738054

 MMsINC code: MMs03065077
Type: Neutral
Formula: C24H22N2O
SMILES:   O(c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C)c1ccccc1
InChI:   InChI=1/C24H22N2O/c1-16-7-12-22-21(15-16)20-13-14-25-23(24(20)26-22)17-8-10-19(11-9-17)27-18-5-3-2-4-6-18/h2-12,15,23,25-26H,13-14H2,1H3/t23-/m1/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)=88.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -5.7766  SlogP: 5.59919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495063  Sterimol/B1: 3.14692  Sterimol/B2: 3.85425  Sterimol/B3: 3.99716
  Sterimol/B4: 8.1479  Sterimol/L: 18.2349 
 
 Surface and Volume Properties
  Accessible surface: 642.807  Positive charged surface: 408.326  Negative charged surface: 228.642  Volume: 360
  Hydrophobic surface: 606.152  Hydrophilic surface: 36.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03065078
PUBCHEM-ZINC03738054