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


CHEMDIV-ZINC04794359

 MMsINC code: MMs00957226
Type: Neutral
Formula: C29H27FN4O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c2)cc
cc3)cc1
InChI:   InChI=1/C29H27FN4O2/c1-32-27(24-18-31-25-9-5-4-6-21(24)25)26(22-7-2-3-8-23(22)28(32)35)29(36)34-16-14-33(15-17-34)20-12-10-19(30)11-13-20/h2-13,18,26-27,31H,14-17H2,1H3/t26-,27-/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)=201.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.559 g/mol  logS: -5.7734  SlogP: 4.6618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190661  Sterimol/B1: 2.00361  Sterimol/B2: 3.33074  Sterimol/B3: 7.91516
  Sterimol/B4: 8.6123  Sterimol/L: 17.8562 
 
 Surface and Volume Properties
  Accessible surface: 688.653  Positive charged surface: 422.987  Negative charged surface: 262.575  Volume: 451.75
  Hydrophobic surface: 606.533  Hydrophilic surface: 82.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.