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


PUBCHEM-ZINC06475341

 MMsINC code: MMs03755237
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C1N(CC(=O)NC23CC4CC(C2)CC(C3)C4)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C22H27N3O3/c26-19(24-22-10-15-6-16(11-22)8-17(7-15)12-22)13-25-20(27)18(23-21(25)28)9-14-4-2-1-3-5-14/h1-5,15-18H,6-13H2,(H,23,28)(H,24,26)/t15-,16+,17-,18-,22-/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)=56.7758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.86291  SlogP: 2.23447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668205  Sterimol/B1: 3.06498  Sterimol/B2: 3.29882  Sterimol/B3: 4.92789
  Sterimol/B4: 5.46186  Sterimol/L: 18.6467 
 
 Surface and Volume Properties
  Accessible surface: 639.826  Positive charged surface: 437.685  Negative charged surface: 202.141  Volume: 363.5
  Hydrophobic surface: 514.165  Hydrophilic surface: 125.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.