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


IFLAB-ZINC04189304

 MMsINC code: MMs02026629
Type: Ionized
Formula: C18H27N2O2+
SMILES:   O1CCCC1C[NH2+]CC(O)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C18H26N2O2/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16/h3-4,7-8,15-16,19,21H,5-6,9-12H2,1-2H3/p+1/t15-,16-/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)=48.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -2.27768  SlogP: 1.62784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621952  Sterimol/B1: 2.64353  Sterimol/B2: 2.94404  Sterimol/B3: 4.20408
  Sterimol/B4: 7.89101  Sterimol/L: 16.3273 
 
 Surface and Volume Properties
  Accessible surface: 589.669  Positive charged surface: 431.577  Negative charged surface: 153.006  Volume: 319.5
  Hydrophobic surface: 531.619  Hydrophilic surface: 58.05
 
 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:


MMs02026628
IFLAB-ZINC04189304