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


CHEMDIV-ZINC06753006

 MMsINC code: MMs01016173
Type: Neutral
Formula: C24H27N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCC)C2=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H27N3O2/c1-4-5-14-27-23(17-12-10-16(11-13-17)15(2)3)20-21(25-26-22(20)24(27)29)18-8-6-7-9-19(18)28/h6-13,15,23,28H,4-5,14H2,1-3H3,(H,25,26)/t23-/m0/s1

Download   format file 
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)=111.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.48607  SlogP: 5.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203209  Sterimol/B1: 2.90385  Sterimol/B2: 6.07758  Sterimol/B3: 6.22273
  Sterimol/B4: 8.06588  Sterimol/L: 15.4895 
 
 Surface and Volume Properties
  Accessible surface: 672.743  Positive charged surface: 441.387  Negative charged surface: 231.357  Volume: 390.25
  Hydrophobic surface: 470.016  Hydrophilic surface: 202.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.