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


ENAMINE-ZINC05798105

 MMsINC code: MMs01640391
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)N2CCCCC2C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H29N3O3/c1-14(2)16-8-10-17(11-9-16)21(4)19(26)24(20(27)22-21)13-18(25)23-12-6-5-7-15(23)3/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,22,27)/t15-,21-/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)=78.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.7819  SlogP: 3.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727784  Sterimol/B1: 2.91885  Sterimol/B2: 3.28689  Sterimol/B3: 4.37512
  Sterimol/B4: 8.41255  Sterimol/L: 17.3258 
 
 Surface and Volume Properties
  Accessible surface: 648.888  Positive charged surface: 450.54  Negative charged surface: 198.349  Volume: 370.125
  Hydrophobic surface: 478.315  Hydrophilic surface: 170.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.