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


PUBCHEM-ZINC06199555

 MMsINC code: MMs03607074
Type: Neutral
Formula: C19H25N5O3
SMILES:   OC=1N(c2cc(C)c(cc2)C)C(=O)NC(=O)C=1\C=N\CCN1CCNCC1
InChI:   InChI=1/C19H25N5O3/c1-13-3-4-15(11-14(13)2)24-18(26)16(17(25)22-19(24)27)12-21-7-10-23-8-5-20-6-9-23/h3-4,11-12,20,26H,5-10H2,1-2H3,(H,22,25,27)/b21-12+

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)=106.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -2.99263  SlogP: 1.10524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514778  Sterimol/B1: 2.51741  Sterimol/B2: 3.51108  Sterimol/B3: 4.48419
  Sterimol/B4: 6.97726  Sterimol/L: 20.2709 
 
 Surface and Volume Properties
  Accessible surface: 658.671  Positive charged surface: 495.526  Negative charged surface: 163.145  Volume: 354.625
  Hydrophobic surface: 470.102  Hydrophilic surface: 188.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03607075
PUBCHEM-ZINC06199555