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


ENAMINE-ZINC05704786

 MMsINC code: MMs01636870
Type: Ionized
Formula: C21H23N2O2+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22N2O2/c24-21(18-10-9-16-6-1-2-7-17(16)14-18)22-15-19(20-8-5-13-25-20)23-11-3-4-12-23/h1-2,5-10,13-14,19H,3-4,11-12,15H2,(H,22,24)/p+1/t19-/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)=55.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.427 g/mol  logS: -5.35424  SlogP: 2.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960428  Sterimol/B1: 3.16168  Sterimol/B2: 4.46711  Sterimol/B3: 4.56532
  Sterimol/B4: 6.21549  Sterimol/L: 17.3919 
 
 Surface and Volume Properties
  Accessible surface: 618.558  Positive charged surface: 388.171  Negative charged surface: 219.089  Volume: 342.75
  Hydrophobic surface: 563.097  Hydrophilic surface: 55.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01636869
ENAMINE-ZINC05704786