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


PUBCHEM-ZINC05330883

 MMsINC code: MMs03241442
Type: Neutral
Formula: C23H24N4O
SMILES:   OC(C(n1nnc2c1cccc2)c1ccc(N(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H24N4O/c1-16-8-10-18(11-9-16)23(28)22(17-12-14-19(15-13-17)26(2)3)27-21-7-5-4-6-20(21)24-25-27/h4-15,22-23,28H,1-3H3/t22-,23-/m1/s1

Download   format file 
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)=131.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -4.78526  SlogP: 4.31972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119091  Sterimol/B1: 2.62881  Sterimol/B2: 3.74024  Sterimol/B3: 4.11736
  Sterimol/B4: 8.18676  Sterimol/L: 17.0455 
 
 Surface and Volume Properties
  Accessible surface: 640.463  Positive charged surface: 408.333  Negative charged surface: 232.13  Volume: 374.125
  Hydrophobic surface: 582.189  Hydrophilic surface: 58.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.