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


ENAMINE-ZINC03435587

 MMsINC code: MMs01440496
Type: Neutral
Formula: C21H22N3O3+
SMILES:   o1c2c(cc(OC)cc2)c(C)c1C(=O)Nc1[nH+]c2c(n1CCC)cccc2
InChI:   InChI=1/C21H21N3O3/c1-4-11-24-17-8-6-5-7-16(17)22-21(24)23-20(25)19-13(2)15-12-14(26-3)9-10-18(15)27-19/h5-10,12H,4,11H2,1-3H3,(H,22,23,25)/p+1

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)=-7.04319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -6.58401  SlogP: 4.44732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150268  Sterimol/B1: 1.99896  Sterimol/B2: 2.45047  Sterimol/B3: 3.22531
  Sterimol/B4: 9.4831  Sterimol/L: 19.7277 
 
 Surface and Volume Properties
  Accessible surface: 655.029  Positive charged surface: 443.754  Negative charged surface: 205.429  Volume: 354.875
  Hydrophobic surface: 548.285  Hydrophilic surface: 106.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs01440497
ENAMINE-ZINC03435587