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


ENAMINE-ZINC04190136

 MMsINC code: MMs01532631
Type: Ionized
Formula: C26H41N3O2+2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CC[NH+](CC1)CCO)c1ccncc1)C(C)(C)
C
InChI:   InChI=1/C26H39N3O2/c1-25(2,3)21-17-20(18-22(24(21)31)26(4,5)6)23(19-7-9-27-10-8-19)29-13-11-28(12-14-29)15-16-30/h7-10,17-18,23,30-31H,11-16H2,1-6H3/p+2/t23-/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)=161.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.633 g/mol  logS: -4.61181  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32273  Sterimol/B1: 2.41078  Sterimol/B2: 5.88393  Sterimol/B3: 6.74631
  Sterimol/B4: 9.75815  Sterimol/L: 15.7286 
 
 Surface and Volume Properties
  Accessible surface: 747.559  Positive charged surface: 608.012  Negative charged surface: 139.547  Volume: 461.875
  Hydrophobic surface: 558.747  Hydrophilic surface: 188.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01532630
ENAMINE-ZINC04190136