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


CHEMDIV-ZINC06785490

 MMsINC code: MMs01023322
Type: Neutral
Formula: C18H26N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C18H26N4O2/c1-4-12(2)16-17(23)20-15-11-13(5-6-14(15)19-16)18(24)22-9-7-21(3)8-10-22/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,20,23)/t12-,16-/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)=138.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -2.86511  SlogP: 1.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689731  Sterimol/B1: 3.26058  Sterimol/B2: 3.30067  Sterimol/B3: 4.87866
  Sterimol/B4: 5.14102  Sterimol/L: 18.0268 
 
 Surface and Volume Properties
  Accessible surface: 577.624  Positive charged surface: 448.159  Negative charged surface: 129.464  Volume: 325.625
  Hydrophobic surface: 422.417  Hydrophilic surface: 155.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01023323
CHEMDIV-ZINC06785490