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


CHEMDIV-ZINC00218495

 MMsINC code: MMs00842602
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(NCCC(C)C)C1CCN(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H28N4O/c1-13(2)6-9-20-18(24)15-7-10-23(11-8-15)19-21-16-5-4-14(3)12-17(16)22-19/h4-5,12-13,15H,6-11H2,1-3H3,(H,20,24)(H,21,22)

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)=66.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -4.8485  SlogP: 3.25002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210874  Sterimol/B1: 2.54886  Sterimol/B2: 3.79176  Sterimol/B3: 4.19447
  Sterimol/B4: 4.81997  Sterimol/L: 21.6561 
 
 Surface and Volume Properties
  Accessible surface: 647.572  Positive charged surface: 468.922  Negative charged surface: 178.65  Volume: 340.375
  Hydrophobic surface: 509.576  Hydrophilic surface: 137.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.