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


ENAMINE-ZINC03514990

 MMsINC code: MMs01485546
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)C(C(=O)NC1CCCC1)C
InChI:   InChI=1/C21H24N2O3/c1-13(20(24)22-14-7-2-3-8-14)26-21(25)19-15-9-4-5-11-17(15)23-18-12-6-10-16(18)19/h4-5,9,11,13-14H,2-3,6-8,10,12H2,1H3,(H,22,24)/t13-/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)=82.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.38444  SlogP: 3.32754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417609  Sterimol/B1: 2.72765  Sterimol/B2: 3.16446  Sterimol/B3: 4.08415
  Sterimol/B4: 9.13693  Sterimol/L: 16.8313 
 
 Surface and Volume Properties
  Accessible surface: 634.935  Positive charged surface: 414.647  Negative charged surface: 215.152  Volume: 347.25
  Hydrophobic surface: 538.759  Hydrophilic surface: 96.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.