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


PUBCHEM-ZINC05799919

 MMsINC code: MMs03391552
Type: Neutral
Formula: C19H24N4O
SMILES:   O=C1CC(CC(NCCc2[nH]cnc2)=C1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24N4O/c1-23(2)18-5-3-14(4-6-18)15-9-17(11-19(24)10-15)21-8-7-16-12-20-13-22-16/h3-6,11-13,15,21H,7-10H2,1-2H3,(H,20,22)/t15-/m0/s1

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)=87.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.428 g/mol  logS: -2.39073  SlogP: 2.63837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555593  Sterimol/B1: 2.57774  Sterimol/B2: 2.86216  Sterimol/B3: 4.71823
  Sterimol/B4: 6.50751  Sterimol/L: 20.2725 
 
 Surface and Volume Properties
  Accessible surface: 619.147  Positive charged surface: 476.44  Negative charged surface: 142.706  Volume: 329.5
  Hydrophobic surface: 505.419  Hydrophilic surface: 113.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03391553
PUBCHEM-ZINC05799919