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


CHEMBRIDGE-ZINC02081627

 MMsINC code: MMs00701809
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(NCCCn1ccnc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H19N3O/c1-12-4-5-14(10-13(12)2)15(19)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,17,19)

Download   format file 
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)=42.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.97319  SlogP: 2.58644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277542  Sterimol/B1: 2.51434  Sterimol/B2: 3.5434  Sterimol/B3: 3.66918
  Sterimol/B4: 5.81512  Sterimol/L: 17.0143 
 
 Surface and Volume Properties
  Accessible surface: 536.006  Positive charged surface: 368.223  Negative charged surface: 167.783  Volume: 266.5
  Hydrophobic surface: 455.963  Hydrophilic surface: 80.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.