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


PUBCHEM-ZINC06190742

MMsINC code: MMs03590978

Type: Neutral
Formula: C25H29N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(OC)=
O
InChI:   InChI=1/C25H29N3O5/c1-16(2)22(24(30)32-3)28-23(29)21(13-18-14-26-20-12-8-7-11-19(18)20)27-25(31)33-15-17-9-5-4-6-10-17/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,31)(H,28,29)/t21-,22+/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)=95.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.523 g/mol  logS: -5.03859  SlogP: 3.58557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091427  Sterimol/B1: 3.13574  Sterimol/B2: 5.42015  Sterimol/B3: 5.89095
  Sterimol/B4: 6.34578  Sterimol/L: 19.7078 
 
 Surface and Volume Properties
  Accessible surface: 719.715  Positive charged surface: 470.241  Negative charged surface: 246.763  Volume: 434.75
  Hydrophobic surface: 538.634  Hydrophilic surface: 181.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.