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


PUBCHEM-ZINC05848634

 MMsINC code: MMs03415325
Type: Neutral
Formula: C18H21N5O
SMILES:   O=C1N(c2cccnc2N(c2ncccc12)C1CC1)CCN(C)C
InChI:   InChI=1/C18H21N5O/c1-21(2)11-12-22-15-6-4-10-20-17(15)23(13-7-8-13)16-14(18(22)24)5-3-9-19-16/h3-6,9-10,13H,7-8,11-12H2,1-2H3

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)=135.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -1.91116  SlogP: 2.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298399  Sterimol/B1: 4.29722  Sterimol/B2: 4.31364  Sterimol/B3: 5.43151
  Sterimol/B4: 6.28057  Sterimol/L: 14.275 
 
 Surface and Volume Properties
  Accessible surface: 559.164  Positive charged surface: 425.443  Negative charged surface: 133.722  Volume: 317.5
  Hydrophobic surface: 480.246  Hydrophilic surface: 78.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03415326
PUBCHEM-ZINC05848634