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


PEAKDALE-ZINC04229405

 MMsINC code: MMs02615831
Type: Neutral
Formula: C21H32N4O2
SMILES:   O=C(N(C1CC1)C1CCN(CC1)CCC)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C21H32N4O2/c1-2-12-24-13-9-19(10-14-24)25(18-5-6-18)21(27)8-7-20(26)23-16-17-4-3-11-22-15-17/h3-4,11,15,18-19H,2,5-10,12-14,16H2,1H3,(H,23,26)

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)=51.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -1.63492  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047779  Sterimol/B1: 2.32528  Sterimol/B2: 3.32458  Sterimol/B3: 4.41447
  Sterimol/B4: 10.1992  Sterimol/L: 20.1962 
 
 Surface and Volume Properties
  Accessible surface: 706.694  Positive charged surface: 544.379  Negative charged surface: 162.315  Volume: 386.5
  Hydrophobic surface: 565.01  Hydrophilic surface: 141.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02615832
PEAKDALE-ZINC04229405