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


CHEMBLOCK-ZINC03620686

 MMsINC code: MMs00538193
Type: Ionized
Formula: C19H27N4O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH2+]Cc2[nH]c(nc2C)CC)cc1
InChI:   InChI=1/C19H26N4O/c1-5-19-22-13(3)18(23-19)11-20-9-8-15-12(2)21-17-7-6-14(24-4)10-16(15)17/h6-7,10,20-21H,5,8-9,11H2,1-4H3,(H,22,23)/p+1

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)=23.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -2.84862  SlogP: 2.65128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035365  Sterimol/B1: 2.30232  Sterimol/B2: 3.85316  Sterimol/B3: 4.53541
  Sterimol/B4: 8.75013  Sterimol/L: 17.1723 
 
 Surface and Volume Properties
  Accessible surface: 658.29  Positive charged surface: 495.456  Negative charged surface: 158.044  Volume: 348.875
  Hydrophobic surface: 535.267  Hydrophilic surface: 123.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00538192
CHEMBLOCK-ZINC03620686