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


CHEMDIV-ZINC04011776

 MMsINC code: MMs00922778
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C1NC(=O)NC12CCN(C)C(C2C)c1ccccc1
InChI:   InChI=1/C15H19N3O2/c1-10-12(11-6-4-3-5-7-11)18(2)9-8-15(10)13(19)16-14(20)17-15/h3-7,10,12H,8-9H2,1-2H3,(H2,16,17,19,20)/t10-,12-,15+/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)=45.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.56042  SlogP: 1.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24125  Sterimol/B1: 1.99363  Sterimol/B2: 3.28909  Sterimol/B3: 5.72134
  Sterimol/B4: 5.79545  Sterimol/L: 13.3334 
 
 Surface and Volume Properties
  Accessible surface: 463.205  Positive charged surface: 311.9  Negative charged surface: 151.305  Volume: 260.625
  Hydrophobic surface: 314.14  Hydrophilic surface: 149.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00922779
CHEMDIV-ZINC04011776