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


ENAMINE-ZINC05211019

 MMsINC code: MMs01597464
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C(=O)N1c2c(CC1C)cccc2)C
InChI:   InChI=1/C24H25N3O3/c1-15-14-19-10-8-9-13-21(19)26(15)23(28)18(4)30-24(29)22-16(2)25-27(17(22)3)20-11-6-5-7-12-20/h5-13,15,18H,14H2,1-4H3/t15-,18+/m1/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)=142.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.27603  SlogP: 4.01221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646386  Sterimol/B1: 2.28157  Sterimol/B2: 3.27142  Sterimol/B3: 5.99965
  Sterimol/B4: 6.09433  Sterimol/L: 20.2879 
 
 Surface and Volume Properties
  Accessible surface: 688.986  Positive charged surface: 389.836  Negative charged surface: 299.149  Volume: 394.625
  Hydrophobic surface: 588.596  Hydrophilic surface: 100.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.