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


OAKWOOD-ZINC02599676

 MMsINC code: MMs02547516
Type: Neutral
Formula: C20H24N4O
SMILES:   O(C)c1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1CN1CCNCC1
InChI:   InChI=1/C20H24N4O/c1-15-6-7-19-22-20(16-4-3-5-17(12-16)25-2)18(24(19)13-15)14-23-10-8-21-9-11-23/h3-7,12-13,21H,8-11,14H2,1-2H3

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)=95.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -3.01838  SlogP: 3.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685355  Sterimol/B1: 2.84856  Sterimol/B2: 3.73158  Sterimol/B3: 4.16525
  Sterimol/B4: 8.70144  Sterimol/L: 16.2023 
 
 Surface and Volume Properties
  Accessible surface: 595.273  Positive charged surface: 436.757  Negative charged surface: 158.516  Volume: 341.5
  Hydrophobic surface: 531.014  Hydrophilic surface: 64.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02547517
OAKWOOD-ZINC02599676