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


NCID-ZINC05809113

 MMsINC code: MMs02499041
Type: Ionized
Formula: C17H19N2O3+
SMILES:   O=C1n2c3C([NH+](C)C(Cc3c3c2cccc3)C(OC)=O)CC1
InChI:   InChI=1/C17H18N2O3/c1-18-13-7-8-15(20)19-12-6-4-3-5-10(12)11(16(13)19)9-14(18)17(21)22-2/h3-6,13-14H,7-9H2,1-2H3/p+1/t13-,14+/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)=62.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -2.78065  SlogP: 0.82427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164413  Sterimol/B1: 2.99846  Sterimol/B2: 4.12457  Sterimol/B3: 4.65631
  Sterimol/B4: 7.311  Sterimol/L: 12.8939 
 
 Surface and Volume Properties
  Accessible surface: 514.855  Positive charged surface: 366.076  Negative charged surface: 143.718  Volume: 288.25
  Hydrophobic surface: 420.098  Hydrophilic surface: 94.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02499040
NCID-ZINC05809113