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


CHEMDIV-ZINC03661131

 MMsINC code: MMs00915830
Type: Neutral
Formula: C25H25N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1ncccc1
InChI:   InChI=1/C25H25N3O4/c1-28-23(16-11-12-20(31-2)21(14-16)32-3)22(18-9-4-5-10-19(18)25(28)30)24(29)27-15-17-8-6-7-13-26-17/h4-14,22-23H,15H2,1-3H3,(H,27,29)/t22-,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)=135.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -4.18736  SlogP: 3.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181909  Sterimol/B1: 2.24643  Sterimol/B2: 5.81331  Sterimol/B3: 6.62531
  Sterimol/B4: 7.68886  Sterimol/L: 18.1904 
 
 Surface and Volume Properties
  Accessible surface: 717.518  Positive charged surface: 525.508  Negative charged surface: 192.011  Volume: 412.25
  Hydrophobic surface: 630.878  Hydrophilic surface: 86.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.