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


ENAMINE-ZINC07001488

 MMsINC code: MMs01718121
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCCC1C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C19H31NO2/c1-13-9-10-15(3)19(16(13)4)22-12-17(21)11-20-18-8-6-5-7-14(18)2/h9-10,14,17-18,20-21H,5-8,11-12H2,1-4H3/p+1/t14-,17+,18-/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)=58.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.44304  SlogP: 2.49366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436404  Sterimol/B1: 2.24991  Sterimol/B2: 3.30694  Sterimol/B3: 3.60137
  Sterimol/B4: 7.6169  Sterimol/L: 17.0889 
 
 Surface and Volume Properties
  Accessible surface: 608.615  Positive charged surface: 451.186  Negative charged surface: 157.429  Volume: 340.25
  Hydrophobic surface: 549.441  Hydrophilic surface: 59.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01718120
ENAMINE-ZINC07001488