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


CHEMDIV-ZINC06876709

 MMsINC code: MMs01051779
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O/c1-16-6-5-7-21(12-16)28-11-10-27(15-19(28)4)24(29)23-14-22(25-26-23)20-9-8-17(2)18(3)13-20/h5-9,12-14,19H,10-11,15H2,1-4H3,(H,25,26)/t19-/m0/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)=179.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -6.02872  SlogP: 4.35286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473713  Sterimol/B1: 2.72418  Sterimol/B2: 3.21079  Sterimol/B3: 5.23335
  Sterimol/B4: 6.84064  Sterimol/L: 21.2691 
 
 Surface and Volume Properties
  Accessible surface: 692.887  Positive charged surface: 440.113  Negative charged surface: 252.775  Volume: 396.75
  Hydrophobic surface: 586.133  Hydrophilic surface: 106.754
 
 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.