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


PUBCHEM-ZINC02618653

 MMsINC code: MMs02907639
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1CCC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-30-23-14-8-5-11-19(23)15-16-24(29)26-22(17-18-9-3-2-4-10-18)25-27-20-12-6-7-13-21(20)28-25/h2-14,22H,15-17H2,1H3,(H,26,29)(H,27,28)/t22-/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)=77.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.37357  SlogP: 4.69974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920762  Sterimol/B1: 3.30569  Sterimol/B2: 3.46428  Sterimol/B3: 4.5871
  Sterimol/B4: 11.7559  Sterimol/L: 15.8719 
 
 Surface and Volume Properties
  Accessible surface: 729.486  Positive charged surface: 460.177  Negative charged surface: 269.308  Volume: 401.375
  Hydrophobic surface: 661.233  Hydrophilic surface: 68.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.