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


PUBCHEM-ZINC06620961

 MMsINC code: MMs03823946
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CC)c1cc(ccc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-4-26(5-2)15-16-27-22(19-13-10-14-20(17-19)31-6-3)21(24(29)25(27)30)23(28)18-11-8-7-9-12-18/h7-14,17,21-22H,4-6,15-16H2,1-3H3/t21-,22-/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)=111.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.69084  SlogP: 3.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158114  Sterimol/B1: 2.20353  Sterimol/B2: 5.20739  Sterimol/B3: 5.97736
  Sterimol/B4: 8.80054  Sterimol/L: 15.4283 
 
 Surface and Volume Properties
  Accessible surface: 680.598  Positive charged surface: 453.651  Negative charged surface: 226.947  Volume: 419.5
  Hydrophobic surface: 505.477  Hydrophilic surface: 175.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03823947
PUBCHEM-ZINC06620961