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


ENAMINE-ZINC03185650

 MMsINC code: MMs01299299
Type: Neutral
Formula: C27H29N2O3+
SMILES:   O(CC)c1ccc(cc1)C1(O)N(C2=[N+](c3c(CC2)cccc3)C1C)c1ccc(OC)cc1
InChI:   InChI=1/C27H29N2O3/c1-4-32-24-14-10-21(11-15-24)27(30)19(2)28-25-8-6-5-7-20(25)9-18-26(28)29(27)22-12-16-23(31-3)17-13-22/h5-8,10-17,19,30H,4,9,18H2,1-3H3/q+1/t19-,27+/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)=152.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.54 g/mol  logS: -5.86036  SlogP: 5.14807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144643  Sterimol/B1: 2.11563  Sterimol/B2: 2.82371  Sterimol/B3: 5.52619
  Sterimol/B4: 12.2736  Sterimol/L: 17.2785 
 
 Surface and Volume Properties
  Accessible surface: 699.798  Positive charged surface: 478.373  Negative charged surface: 221.425  Volume: 428.375
  Hydrophobic surface: 611.412  Hydrophilic surface: 88.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.