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


IBS-ZINC02400862

 MMsINC code: MMs01851839
Type: Neutral
Formula: C25H25N3O3
SMILES:   Oc1cc2CCCCc2cc1-n1cc2N(C)C(=O)N(C)C(=O)c2c1-c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O3/c1-15-8-10-16(11-9-15)23-22-20(26(2)25(31)27(3)24(22)30)14-28(23)19-12-17-6-4-5-7-18(17)13-21(19)29/h8-14,29H,4-7H2,1-3H3

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)=81.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -6.2704  SlogP: 4.67886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958354  Sterimol/B1: 2.12453  Sterimol/B2: 3.48885  Sterimol/B3: 4.88602
  Sterimol/B4: 11.64  Sterimol/L: 17.0093 
 
 Surface and Volume Properties
  Accessible surface: 674.394  Positive charged surface: 501.568  Negative charged surface: 172.826  Volume: 401.5
  Hydrophobic surface: 569.203  Hydrophilic surface: 105.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.