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


ENAMINE-ZINC06657713

 MMsINC code: MMs01694887
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC(C)c1ccc(-n2ccnc2)cc1)C1(CCCC1)c1ccccc1
InChI:   InChI=1/C23H25N3O/c1-18(19-9-11-21(12-10-19)26-16-15-24-17-26)25-22(27)23(13-5-6-14-23)20-7-3-2-4-8-20/h2-4,7-12,15-18H,5-6,13-14H2,1H3,(H,25,27)/t18-/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)=97.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.34162  SlogP: 4.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996594  Sterimol/B1: 2.18088  Sterimol/B2: 3.69476  Sterimol/B3: 3.8787
  Sterimol/B4: 9.72519  Sterimol/L: 16.9603 
 
 Surface and Volume Properties
  Accessible surface: 631.287  Positive charged surface: 393.472  Negative charged surface: 237.815  Volume: 368.125
  Hydrophobic surface: 556.005  Hydrophilic surface: 75.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.