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


PUBCHEM-ZINC04959772

MMsINC code: MMs03186327

Type: Neutral
Formula: C23H36N4O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cccc1)CNCCN(CC)CC
InChI:   InChI=1/C23H36N4O/c1-3-25(4-2)13-12-24-16-18(28)17-26-14-15-27-21-10-6-5-8-19(21)20-9-7-11-22(26)23(20)27/h5-6,8,10,18,22,24,28H,3-4,7,9,11-17H2,1-2H3/t18-,22-/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)=93.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -2.44612  SlogP: 2.98847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223755  Sterimol/B1: 2.60772  Sterimol/B2: 2.82063  Sterimol/B3: 3.83988
  Sterimol/B4: 7.92365  Sterimol/L: 21.5704 
 
 Surface and Volume Properties
  Accessible surface: 719.228  Positive charged surface: 554.438  Negative charged surface: 159.379  Volume: 405.625
  Hydrophobic surface: 619.986  Hydrophilic surface: 99.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03186328
PUBCHEM-ZINC04959772