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


PUBCHEM-ZINC03046325

 MMsINC code: MMs02985592
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NCCCN(CC)CC
InChI:   InChI=1/C22H31N5O2/c1-3-25(4-2)13-7-11-24-21(28)16-20(26-15-12-23-17-26)22(29)27-14-10-18-8-5-6-9-19(18)27/h5-6,8-9,12,15,17,20H,3-4,7,10-11,13-14,16H2,1-2H3,(H,24,28)/t20-/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)=56.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -2.76599  SlogP: 2.34717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469318  Sterimol/B1: 2.42716  Sterimol/B2: 4.20628  Sterimol/B3: 4.27947
  Sterimol/B4: 8.91168  Sterimol/L: 20.9681 
 
 Surface and Volume Properties
  Accessible surface: 727.838  Positive charged surface: 540.396  Negative charged surface: 187.442  Volume: 407.75
  Hydrophobic surface: 606.001  Hydrophilic surface: 121.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02985593
PUBCHEM-ZINC03046325