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


ENAMINE-ZINC06559784

 MMsINC code: MMs01674085
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H30N2O3/c1-17-7-5-6-10-21(17)22(18-8-3-2-4-9-18)28-16-20(26)15-25-13-11-19(12-14-25)23(24)27/h2-10,19-20,22,26H,11-16H2,1H3,(H2,24,27)/p+1/t20-,22+/m1/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)=65.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.00128  SlogP: 1.33762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953986  Sterimol/B1: 2.33049  Sterimol/B2: 4.96243  Sterimol/B3: 6.40673
  Sterimol/B4: 7.02305  Sterimol/L: 18.2792 
 
 Surface and Volume Properties
  Accessible surface: 692.842  Positive charged surface: 480.23  Negative charged surface: 212.612  Volume: 400.125
  Hydrophobic surface: 549.154  Hydrophilic surface: 143.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01674086
ENAMINE-ZINC06559784