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


PUBCHEM-ZINC03737416

 MMsINC code: MMs03064618
Type: Ionized
Formula: C20H23N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cc(cc3)C)C1c1cc(cc(c1)C)C
InChI:   InChI=1/C20H22N2/c1-12-4-5-18-17(11-12)16-6-7-21-19(20(16)22-18)15-9-13(2)8-14(3)10-15/h4-5,8-11,19,21-22H,6-7H2,1-3H3/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)=45.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.418 g/mol  logS: -4.91734  SlogP: 3.39753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135351  Sterimol/B1: 3.46785  Sterimol/B2: 4.02803  Sterimol/B3: 4.64122
  Sterimol/B4: 6.73072  Sterimol/L: 16.1675 
 
 Surface and Volume Properties
  Accessible surface: 574.788  Positive charged surface: 399.402  Negative charged surface: 170.352  Volume: 312.125
  Hydrophobic surface: 519.551  Hydrophilic surface: 55.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03064617
PUBCHEM-ZINC03737416