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


IBS-ZINC06662713

 MMsINC code: MMs01963102
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C23H25N3O3/c1-15-16(2)24-20-5-4-18(12-19(15)20)23(27)26-9-7-25(8-10-26)13-17-3-6-21-22(11-17)29-14-28-21/h3-6,11-12,24H,7-10,13-14H2,1-2H3

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)=118.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.95851  SlogP: 3.73784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762323  Sterimol/B1: 2.31499  Sterimol/B2: 3.1334  Sterimol/B3: 5.37515
  Sterimol/B4: 8.28681  Sterimol/L: 17.2109 
 
 Surface and Volume Properties
  Accessible surface: 669.811  Positive charged surface: 463.07  Negative charged surface: 202.102  Volume: 376.5
  Hydrophobic surface: 544.149  Hydrophilic surface: 125.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01963103
IBS-ZINC06662713