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


ENAMINE-ZINC02627828

 MMsINC code: MMs01260103
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NC1CCCCC1C)CCC
InChI:   InChI=1/C19H25N3O2/c1-3-12-22-19(24)15-10-6-5-9-14(15)17(21-22)18(23)20-16-11-7-4-8-13(16)2/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H,20,23)/t13-,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)=76.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -4.45992  SlogP: 2.9514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977595  Sterimol/B1: 1.99898  Sterimol/B2: 3.34337  Sterimol/B3: 4.88557
  Sterimol/B4: 11.0063  Sterimol/L: 14.8502 
 
 Surface and Volume Properties
  Accessible surface: 598.714  Positive charged surface: 415.963  Negative charged surface: 182.75  Volume: 331.5
  Hydrophobic surface: 491.726  Hydrophilic surface: 106.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.