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


ENAMINE-ZINC03440326

 MMsINC code: MMs01443627
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(CC([NH2+]C(C(=O)Nc1ccc(cc1)C(C)(C)C)C)C)C
InChI:   InChI=1/C17H28N2O2/c1-12(11-21-6)18-13(2)16(20)19-15-9-7-14(8-10-15)17(3,4)5/h7-10,12-13,18H,11H2,1-6H3,(H,19,20)/p+1/t12-,13-/m1/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)=68.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -4.14616  SlogP: 1.9094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460339  Sterimol/B1: 2.31101  Sterimol/B2: 3.21051  Sterimol/B3: 4.79442
  Sterimol/B4: 6.3512  Sterimol/L: 17.5797 
 
 Surface and Volume Properties
  Accessible surface: 599.554  Positive charged surface: 448.552  Negative charged surface: 151.002  Volume: 322.875
  Hydrophobic surface: 472.236  Hydrophilic surface: 127.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01443626
ENAMINE-ZINC03440326