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


CHEMDIV-ZINC00104217

 MMsINC code: MMs00832861
Type: Neutral
Formula: C18H25N5O
SMILES:   O=C(Nc1cc(nc2c1cccc2)N(C)C)CN1CCN(CC1)C
InChI:   InChI=1/C18H25N5O/c1-21(2)17-12-16(14-6-4-5-7-15(14)19-17)20-18(24)13-23-10-8-22(3)9-11-23/h4-7,12H,8-11,13H2,1-3H3,(H,19,20,24)

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)=123.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.432 g/mol  logS: -2.3588  SlogP: 1.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499457  Sterimol/B1: 2.8505  Sterimol/B2: 4.55103  Sterimol/B3: 5.02396
  Sterimol/B4: 6.86256  Sterimol/L: 16.8189 
 
 Surface and Volume Properties
  Accessible surface: 608.291  Positive charged surface: 509.086  Negative charged surface: 93.8163  Volume: 330.125
  Hydrophobic surface: 558.147  Hydrophilic surface: 50.144
 
 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


MMs00832862
CHEMDIV-ZINC00104217