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


PUBCHEM-ZINC05966196

 MMsINC code: MMs03466014
Type: Neutral
Formula: C16H18N2O
SMILES:   O=C1CC2C3C4=C(C=CC3NC2C=C1)C=CN(C4)C
InChI:   InChI=1/C16H18N2O/c1-18-7-6-10-2-4-15-16(13(10)9-18)12-8-11(19)3-5-14(12)17-15/h2-7,12,14-17H,8-9H2,1H3/t12-,14+,15+,16-/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)=48.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -1.70602  SlogP: 1.4137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142285  Sterimol/B1: 2.75183  Sterimol/B2: 3.43228  Sterimol/B3: 4.55629
  Sterimol/B4: 6.82368  Sterimol/L: 12.1361 
 
 Surface and Volume Properties
  Accessible surface: 453.16  Positive charged surface: 317.115  Negative charged surface: 132.392  Volume: 253.625
  Hydrophobic surface: 365.426  Hydrophilic surface: 87.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03466015
PUBCHEM-ZINC05966196