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


PUBCHEM-ZINC06232981

 MMsINC code: MMs03626552
Type: Neutral
Formula: C17H21N3O2
SMILES:   O=C1N=C2C(C=C1C(=O)NC1CCC(CC1)C)=C(NC=C2)C
InChI:   InChI=1/C17H21N3O2/c1-10-3-5-12(6-4-10)19-16(21)14-9-13-11(2)18-8-7-15(13)20-17(14)22/h7-10,12,18H,3-6H2,1-2H3,(H,19,21)/t10-,12-

Download   format file 
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)=51.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -4.00382  SlogP: 1.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321575  Sterimol/B1: 2.00006  Sterimol/B2: 2.93681  Sterimol/B3: 3.62912
  Sterimol/B4: 6.77271  Sterimol/L: 17.5564 
 
 Surface and Volume Properties
  Accessible surface: 546.859  Positive charged surface: 361.333  Negative charged surface: 185.526  Volume: 292.375
  Hydrophobic surface: 409.492  Hydrophilic surface: 137.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.