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


IBS-ZINC02119741

 MMsINC code: MMs01789883
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1cc(OC)ccc1
InChI:   InChI=1/C24H23N3O3/c1-29-16-7-4-6-15(12-16)22-23-19(18-9-2-3-10-20(18)26-23)13-21(27-22)24(28)25-14-17-8-5-11-30-17/h2-4,6-7,9-10,12-13,17,26H,5,8,11,14H2,1H3,(H,25,28)/t17-/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)=103.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.70295  SlogP: 4.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035488  Sterimol/B1: 1.96904  Sterimol/B2: 2.06402  Sterimol/B3: 4.63988
  Sterimol/B4: 12.2366  Sterimol/L: 18.5954 
 
 Surface and Volume Properties
  Accessible surface: 695.835  Positive charged surface: 458.25  Negative charged surface: 222.333  Volume: 386.75
  Hydrophobic surface: 610.088  Hydrophilic surface: 85.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.