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


CHEMDIV-ZINC02974778

 MMsINC code: MMs00900258
Type: Neutral
Formula: C24H24N4
SMILES:   n1cnc2n(cc(c2c1NC1CCCC1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C24H24N4/c1-17-11-13-20(14-12-17)28-15-21(18-7-3-2-4-8-18)22-23(25-16-26-24(22)28)27-19-9-5-6-10-19/h2-4,7-8,11-16,19H,5-6,9-10H2,1H3,(H,25,26,27)

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)=95.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -7.49651  SlogP: 5.75042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554147  Sterimol/B1: 3.40764  Sterimol/B2: 3.60356  Sterimol/B3: 5.18713
  Sterimol/B4: 6.55595  Sterimol/L: 17.7863 
 
 Surface and Volume Properties
  Accessible surface: 652.99  Positive charged surface: 427.988  Negative charged surface: 219.827  Volume: 380.5
  Hydrophobic surface: 592.25  Hydrophilic surface: 60.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.