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


PUBCHEM-ZINC04119184

 MMsINC code: MMs03092841
Type: Neutral
Formula: C17H21N3O2
SMILES:   O=C1N=C2C(C=C1C(=O)NC1CCCCC1C)=C(NC=C2)C
InChI:   InChI=1/C17H21N3O2/c1-10-5-3-4-6-14(10)19-16(21)13-9-12-11(2)18-8-7-15(12)20-17(13)22/h7-10,14,18H,3-6H2,1-2H3,(H,19,21)/t10-,14+/m1/s1

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)=53.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -3.69037  SlogP: 1.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990266  Sterimol/B1: 1.98064  Sterimol/B2: 4.31395  Sterimol/B3: 4.57873
  Sterimol/B4: 6.8264  Sterimol/L: 14.7969 
 
 Surface and Volume Properties
  Accessible surface: 525.442  Positive charged surface: 340.129  Negative charged surface: 185.314  Volume: 291.875
  Hydrophobic surface: 402.794  Hydrophilic surface: 122.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.