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


ENAMINE-ZINC04469018

 MMsINC code: MMs01539523
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1C(CN(CC1C)C(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1)C
InChI:   InChI=1/C20H25N3O4/c1-13-10-22(11-14(2)27-13)17(24)12-23-18(25)20(21-19(23)26)9-5-7-15-6-3-4-8-16(15)20/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3,(H,21,26)/t13-,14-,20-/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)=72.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.71573  SlogP: 1.71727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119283  Sterimol/B1: 2.44078  Sterimol/B2: 3.34222  Sterimol/B3: 6.37973
  Sterimol/B4: 6.50471  Sterimol/L: 15.2801 
 
 Surface and Volume Properties
  Accessible surface: 598.983  Positive charged surface: 408.629  Negative charged surface: 190.354  Volume: 349.75
  Hydrophobic surface: 448.071  Hydrophilic surface: 150.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.