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


PUBCHEM-ZINC06351432

 MMsINC code: MMs03681470
Type: Neutral
Formula: C24H27N3O2
SMILES:   OC(=O)C1CCCN(C1)C(c1c2c(ncc1)cccc2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H27N3O2/c1-26(2)19-11-9-17(10-12-19)23(27-15-5-6-18(16-27)24(28)29)21-13-14-25-22-8-4-3-7-20(21)22/h3-4,7-14,18,23H,5-6,15-16H2,1-2H3,(H,28,29)/t18-,23+/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)=109.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -3.84488  SlogP: 4.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164046  Sterimol/B1: 3.17709  Sterimol/B2: 4.83745  Sterimol/B3: 5.81908
  Sterimol/B4: 8.70787  Sterimol/L: 16.6403 
 
 Surface and Volume Properties
  Accessible surface: 651.334  Positive charged surface: 473.885  Negative charged surface: 174.292  Volume: 388.875
  Hydrophobic surface: 539.987  Hydrophilic surface: 111.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.