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


PUBCHEM-ZINC02796244

 MMsINC code: MMs02928955
Type: Neutral
Formula: C17H22N4O2
SMILES:   O=C(NCCC)c1nn(cc1NC(=O)c1ccc(cc1)C)CC
InChI:   InChI=1/C17H22N4O2/c1-4-10-18-17(23)15-14(11-21(5-2)20-15)19-16(22)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,18,23)(H,19,22)

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)=57.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -3.31408  SlogP: 2.86992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167411  Sterimol/B1: 2.03422  Sterimol/B2: 2.90489  Sterimol/B3: 3.11597
  Sterimol/B4: 10.8831  Sterimol/L: 17.4854 
 
 Surface and Volume Properties
  Accessible surface: 613.565  Positive charged surface: 415.477  Negative charged surface: 198.088  Volume: 314.25
  Hydrophobic surface: 464.977  Hydrophilic surface: 148.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.