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


ENAMINE-ZINC02663402

 MMsINC code: MMs01283719
Type: Neutral
Formula: C18H23N3O
SMILES:   O=C(Nc1ccc(cc1)C)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C18H23N3O/c1-14-9-11-16(12-10-14)20-18(22)19-13-17(21(2)3)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H2,19,20,22)/t17-/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)=84.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -3.5679  SlogP: 3.51492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543923  Sterimol/B1: 3.21697  Sterimol/B2: 3.57539  Sterimol/B3: 4.00945
  Sterimol/B4: 5.82413  Sterimol/L: 17.7629 
 
 Surface and Volume Properties
  Accessible surface: 579.859  Positive charged surface: 400.936  Negative charged surface: 178.923  Volume: 312.75
  Hydrophobic surface: 519.966  Hydrophilic surface: 59.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01283720
ENAMINE-ZINC02663402