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


PUBCHEM-ZINC01338796

 MMsINC code: MMs02797828
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(Nc1cc2CCCc2cc1)C(N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C20H25N5O/c1-15(19(26)23-18-7-6-16-4-2-5-17(16)14-18)24-10-12-25(13-11-24)20-21-8-3-9-22-20/h3,6-9,14-15H,2,4-5,10-13H2,1H3,(H,23,26)/t15-/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)=144.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -4.54828  SlogP: 2.11444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434615  Sterimol/B1: 2.15551  Sterimol/B2: 2.69505  Sterimol/B3: 4.16324
  Sterimol/B4: 6.83735  Sterimol/L: 19.8386 
 
 Surface and Volume Properties
  Accessible surface: 625.405  Positive charged surface: 481.673  Negative charged surface: 143.732  Volume: 348.25
  Hydrophobic surface: 543.179  Hydrophilic surface: 82.226
 
 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


MMs02797829
PUBCHEM-ZINC01338796