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


NCID-ZINC05615920

 MMsINC code: MMs02480700
Type: Ionized
Formula: C28H36N3O3+
SMILES:   O(C)c1cc(N(C)C)ccc1C1(CC2CCC[NH+](C2)CCc2c1[nH]c1c2cccc1)C(O
C)=O
InChI:   InChI=1/C28H35N3O3/c1-30(2)20-11-12-23(25(16-20)33-3)28(27(32)34-4)17-19-8-7-14-31(18-19)15-13-22-21-9-5-6-10-24(21)29-26(22)28/h5-6,9-12,16,19,29H,7-8,13-15,17-18H2,1-4H3/p+1/t19-,28+/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)=156.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.614 g/mol  logS: -4.65356  SlogP: 2.94267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374193  Sterimol/B1: 4.70145  Sterimol/B2: 5.1268  Sterimol/B3: 6.68621
  Sterimol/B4: 6.98154  Sterimol/L: 15.6105 
 
 Surface and Volume Properties
  Accessible surface: 721.086  Positive charged surface: 590.793  Negative charged surface: 129.825  Volume: 471
  Hydrophobic surface: 681.296  Hydrophilic surface: 39.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02480699
NCID-ZINC05615920