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


IFLAB-ZINC05258115

 MMsINC code: MMs02087217
Type: Neutral
Formula: C18H28N4O3
SMILES:   OC(=O)C(NCCN1CCNCC1)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C18H28N4O3/c1-13-3-4-14(2)15(11-13)21-17(23)12-16(18(24)25)20-7-10-22-8-5-19-6-9-22/h3-4,11,16,19-20H,5-10,12H2,1-2H3,(H,21,23)(H,24,25)/t16-/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)=99.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.447 g/mol  logS: -1.67973  SlogP: 0.58004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540599  Sterimol/B1: 2.33291  Sterimol/B2: 3.27128  Sterimol/B3: 4.14164
  Sterimol/B4: 11.0747  Sterimol/L: 16.7147 
 
 Surface and Volume Properties
  Accessible surface: 652.124  Positive charged surface: 491.138  Negative charged surface: 160.986  Volume: 347
  Hydrophobic surface: 497.937  Hydrophilic surface: 154.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs02087218
IFLAB-ZINC05258115