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


ENAMINE-ZINC03516684

 MMsINC code: MMs01486500
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(CC)c1ccc(cc1CN1C(=O)C(NC1=O)(C)c1c2c(ccc1)cccc2)C(=O)C
InChI:   InChI=1/C25H24N2O4/c1-4-31-22-13-12-18(16(2)28)14-19(22)15-27-23(29)25(3,26-24(27)30)21-11-7-9-17-8-5-6-10-20(17)21/h5-14H,4,15H2,1-3H3,(H,26,30)/t25-/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)=119.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.46524  SlogP: 4.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248302  Sterimol/B1: 2.11715  Sterimol/B2: 4.66555  Sterimol/B3: 4.84218
  Sterimol/B4: 10.0808  Sterimol/L: 14.6452 
 
 Surface and Volume Properties
  Accessible surface: 664.988  Positive charged surface: 400.182  Negative charged surface: 256.147  Volume: 395.875
  Hydrophobic surface: 526.759  Hydrophilic surface: 138.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.