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


PUBCHEM-ZINC05157766

 MMsINC code: MMs03214153
Type: Neutral
Formula: C19H23N3O3
SMILES:   O1c2c3C45C1\C(=N/N)\CCC4(O)C(N(CC5)CC=C)Cc3ccc2O
InChI:   InChI=1/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-4,14,17,23-24H,1,5-10,20H2/b21-12+/t14-,17+,18+,19-/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)=157.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -2.47693  SlogP: 1.04697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197262  Sterimol/B1: 3.87988  Sterimol/B2: 3.98873  Sterimol/B3: 4.27076
  Sterimol/B4: 6.59396  Sterimol/L: 15.1975 
 
 Surface and Volume Properties
  Accessible surface: 535.778  Positive charged surface: 369.523  Negative charged surface: 166.255  Volume: 315.5
  Hydrophobic surface: 306.187  Hydrophilic surface: 229.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03214154
PUBCHEM-ZINC05157766