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


PUBCHEM-ZINC06079446

 MMsINC code: MMs03532015
Type: Neutral
Formula: C18H23N3O
SMILES:   O(C)c1ccccc1C(N1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C18H23N3O/c1-14-7-8-16(20-13-14)18(21-11-9-19-10-12-21)15-5-3-4-6-17(15)22-2/h3-8,13,18-19H,9-12H2,1-2H3/t18-/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)=114.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -2.04564  SlogP: 2.48872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253883  Sterimol/B1: 3.25875  Sterimol/B2: 4.03122  Sterimol/B3: 4.97435
  Sterimol/B4: 8.43751  Sterimol/L: 13.1316 
 
 Surface and Volume Properties
  Accessible surface: 550.448  Positive charged surface: 431.088  Negative charged surface: 119.361  Volume: 307.625
  Hydrophobic surface: 516.418  Hydrophilic surface: 34.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03532016
PUBCHEM-ZINC06079446