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


PUBCHEM-ZINC06166694

 MMsINC code: MMs03575889
Type: Neutral
Formula: C18H24N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCc1ccccc1)NCC(O)C)C
InChI:   InChI=1/C18H23N5O3/c1-12(24)11-19-17-20-15-14(16(25)22(3)18(26)21(15)2)23(17)10-9-13-7-5-4-6-8-13/h4-8,12,24H,9-11H2,1-3H3,(H,19,20,25)/p+1/t12-/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)=13.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -3.01618  SlogP: 1.24577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404689  Sterimol/B1: 2.12277  Sterimol/B2: 2.63735  Sterimol/B3: 3.0507
  Sterimol/B4: 12.0786  Sterimol/L: 15.0649 
 
 Surface and Volume Properties
  Accessible surface: 626.167  Positive charged surface: 459.234  Negative charged surface: 166.933  Volume: 345.5
  Hydrophobic surface: 461.249  Hydrophilic surface: 164.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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:  
   

Ions/Tautomers related molecules: no related molecules available.