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


NCID-ZINC01630867

 MMsINC code: MMs02275977
Type: Neutral
Formula: C16H27N3O4
SMILES:   O1C(CO)C(N(CCC)CCC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C16H27N3O4/c1-4-6-18(7-5-2)12-8-14(23-13(12)10-20)19-9-11(3)15(21)17-16(19)22/h9,12-14,20H,4-8,10H2,1-3H3,(H,17,21,22)/t12-,13+,14+/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)=47.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.409 g/mol  logS: -1.4513  SlogP: 1.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102753  Sterimol/B1: 2.65442  Sterimol/B2: 2.81851  Sterimol/B3: 5.67397
  Sterimol/B4: 8.05181  Sterimol/L: 15.6132 
 
 Surface and Volume Properties
  Accessible surface: 586.483  Positive charged surface: 402.392  Negative charged surface: 184.091  Volume: 316.625
  Hydrophobic surface: 374.304  Hydrophilic surface: 212.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02275978
NCID-ZINC01630867