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


PUBCHEM-ZINC02017656

 MMsINC code: MMs02853384
Type: Ionized
Formula: C19H23N2O+
SMILES:   Oc1cc2c(C3[NH2+]CCCC3C2c2cc(N)c(cc2)C)cc1
InChI:   InChI=1/C19H22N2O/c1-11-4-5-12(9-17(11)20)18-15-3-2-8-21-19(15)14-7-6-13(22)10-16(14)18/h4-7,9-10,15,18-19,21-22H,2-3,8,20H2,1H3/p+1/t15-,18-,19+/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)=59.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -3.07543  SlogP: 2.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138422  Sterimol/B1: 3.13306  Sterimol/B2: 4.63411  Sterimol/B3: 5.78723
  Sterimol/B4: 6.509  Sterimol/L: 13.0378 
 
 Surface and Volume Properties
  Accessible surface: 538.007  Positive charged surface: 390.039  Negative charged surface: 147.967  Volume: 302.75
  Hydrophobic surface: 399.982  Hydrophilic surface: 138.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02853383
PUBCHEM-ZINC02017656