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


IBS-ZINC00457391

 MMsINC code: MMs01736337
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1CN1C(=O)\C(=C/c2ccc(N(C)C)cc2)\C(=O)NC1=O
InChI:   InChI=1/C18H21N3O4/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(24)21(17(15)23)11-14-4-3-9-25-14/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,22,24)/b15-10-/t14-/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)=59.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.32754  SlogP: 1.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126544  Sterimol/B1: 3.14538  Sterimol/B2: 4.37867  Sterimol/B3: 4.50458
  Sterimol/B4: 7.8036  Sterimol/L: 14.1885 
 
 Surface and Volume Properties
  Accessible surface: 585.845  Positive charged surface: 447.014  Negative charged surface: 138.831  Volume: 320.25
  Hydrophobic surface: 463.987  Hydrophilic surface: 121.858
 
 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.