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


IBS-ZINC02087758

 MMsINC code: MMs01781988
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)C1CCCCC1
InChI:   InChI=1/C21H25N3O2/c1-21-19-16(15-9-5-6-10-17(15)22-19)11-12-24(21)18(25)13-23(20(21)26)14-7-3-2-4-8-14/h5-6,9-10,14,22H,2-4,7-8,11-13H2,1H3/t21-/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)=115.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.06548  SlogP: 3.25417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120828  Sterimol/B1: 2.19122  Sterimol/B2: 3.68553  Sterimol/B3: 5.98867
  Sterimol/B4: 6.68321  Sterimol/L: 16.0517 
 
 Surface and Volume Properties
  Accessible surface: 575.768  Positive charged surface: 389.635  Negative charged surface: 180.456  Volume: 342.25
  Hydrophobic surface: 493.014  Hydrophilic surface: 82.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.