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


PUBCHEM-ZINC06252813

 MMsINC code: MMs03640111
Type: Ionized
Formula: C18H25N4O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(NC(=O)c1[nH]c2c(c1)cccc2)CO
InChI:   InChI=1/C18H24N4O4/c23-12-16(17(24)19-5-6-22-7-9-26-10-8-22)21-18(25)15-11-13-3-1-2-4-14(13)20-15/h1-4,11,16,20,23H,5-10,12H2,(H,19,24)(H,21,25)/p+1/t16-/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)=73.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -2.10884  SlogP: -1.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036433  Sterimol/B1: 3.12107  Sterimol/B2: 3.27087  Sterimol/B3: 3.92213
  Sterimol/B4: 7.60642  Sterimol/L: 19.783 
 
 Surface and Volume Properties
  Accessible surface: 649.144  Positive charged surface: 459.406  Negative charged surface: 184.674  Volume: 348.625
  Hydrophobic surface: 476.705  Hydrophilic surface: 172.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03640110
PUBCHEM-ZINC06252813