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


NCID-ZINC05011001

 MMsINC code: MMs02427578
Type: Neutral
Formula: C19H27N3O
SMILES:   O=C(NC(C)C)C1CC2C(N(C1)C)CC1c3c2cccc3NC1
InChI:   InChI=1/C19H27N3O/c1-11(2)21-19(23)13-7-15-14-5-4-6-16-18(14)12(9-20-16)8-17(15)22(3)10-13/h4-6,11-13,15,17,20H,7-10H2,1-3H3,(H,21,23)/t12-,13+,15-,17-/m0/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)=90.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -2.33194  SlogP: 2.5279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120472  Sterimol/B1: 2.35753  Sterimol/B2: 4.64342  Sterimol/B3: 5.38686
  Sterimol/B4: 6.0776  Sterimol/L: 14.7803 
 
 Surface and Volume Properties
  Accessible surface: 557.405  Positive charged surface: 434.921  Negative charged surface: 122.484  Volume: 320.875
  Hydrophobic surface: 452.311  Hydrophilic surface: 105.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02427579
NCID-ZINC05011001