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


PUBCHEM-ZINC03716959

 MMsINC code: MMs03055761
Type: Ionized
Formula: C27H34N2O2+2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C([NH+]1CCC[NH2+]CC1)c1ccccc1C
InChI:   InChI=1/C27H32N2O2/c1-21-9-6-7-12-24(21)27(29-17-8-15-28-16-18-29)23-13-14-25(26(19-23)30-2)31-20-22-10-4-3-5-11-22/h3-7,9-14,19,27-28H,8,15-18,20H2,1-2H3/p+2/t27-/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)=142.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.43558  SlogP: 2.88592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134045  Sterimol/B1: 3.39596  Sterimol/B2: 3.41112  Sterimol/B3: 6.87336
  Sterimol/B4: 9.12319  Sterimol/L: 18.9642 
 
 Surface and Volume Properties
  Accessible surface: 742.542  Positive charged surface: 530.938  Negative charged surface: 211.604  Volume: 445.625
  Hydrophobic surface: 669.073  Hydrophilic surface: 73.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03055760
PUBCHEM-ZINC03716959