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


PUBCHEM-ZINC04568849

 MMsINC code: MMs03135785
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NCCN1CCCC1)c1ncc(nc1)C
InChI:   InChI=1/C22H29N5O2/c1-18-15-25-20(16-24-18)22(29)27(17-19-7-3-2-4-8-19)13-9-21(28)23-10-14-26-11-5-6-12-26/h2-4,7-8,15-16H,5-6,9-14,17H2,1H3,(H,23,28)

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)=108.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -1.64771  SlogP: 2.29592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535426  Sterimol/B1: 2.35062  Sterimol/B2: 2.54947  Sterimol/B3: 4.94037
  Sterimol/B4: 11.1041  Sterimol/L: 19.6633 
 
 Surface and Volume Properties
  Accessible surface: 713.671  Positive charged surface: 528.498  Negative charged surface: 185.173  Volume: 398.25
  Hydrophobic surface: 623.602  Hydrophilic surface: 90.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03135786
PUBCHEM-ZINC04568849