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


CHEMDIV-ZINC00248160

 MMsINC code: MMs00845970
Type: Neutral
Formula: C18H27N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccncc1)C1CCC(CC1)C
InChI:   InChI=1/C18H27N3O2/c1-12(2)16(18(23)20-15-8-10-19-11-9-15)21-17(22)14-6-4-13(3)5-7-14/h8-14,16H,4-7H2,1-3H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/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)=78.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -3.60189  SlogP: 2.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128246  Sterimol/B1: 2.23876  Sterimol/B2: 2.50798  Sterimol/B3: 5.23932
  Sterimol/B4: 8.25796  Sterimol/L: 15.402 
 
 Surface and Volume Properties
  Accessible surface: 583.891  Positive charged surface: 437.956  Negative charged surface: 145.935  Volume: 325.25
  Hydrophobic surface: 473.996  Hydrophilic surface: 109.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.