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


PUBCHEM-ZINC03713790

 MMsINC code: MMs03054728
Type: Ionized
Formula: C21H31N3+2
SMILES:   [NH2+]1CCC[NH+](CC1)C(c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H29N3/c1-17-5-7-18(8-6-17)21(24-15-4-13-22-14-16-24)19-9-11-20(12-10-19)23(2)3/h5-12,21-22H,4,13-16H2,1-3H3/p+2/t21-/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)=109.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.5 g/mol  logS: -3.49433  SlogP: 1.09792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158277  Sterimol/B1: 2.33821  Sterimol/B2: 3.32704  Sterimol/B3: 4.5868
  Sterimol/B4: 11.1751  Sterimol/L: 14.6716 
 
 Surface and Volume Properties
  Accessible surface: 622.335  Positive charged surface: 506.274  Negative charged surface: 116.062  Volume: 364.75
  Hydrophobic surface: 563.577  Hydrophilic surface: 58.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03054727
PUBCHEM-ZINC03713790