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


COMGENEX-ZINC04795457

 MMsINC code: MMs01161471
Type: Ionized
Formula: C25H35N2O2+
SMILES:   O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC=C)CC#C
InChI:   InChI=1/C25H34N2O2/c1-6-14-26(19-24(28)20-29-16-7-2)18-23-9-8-15-27(23)17-21-10-12-22(13-11-21)25(3,4)5/h2,6,8-13,15,24,28H,1,14,16-20H2,3-5H3/p+1/t24-/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)=69.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.567 g/mol  logS: -4.86455  SlogP: 2.94831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112175  Sterimol/B1: 4.25642  Sterimol/B2: 4.96397  Sterimol/B3: 5.38803
  Sterimol/B4: 8.94625  Sterimol/L: 18.967 
 
 Surface and Volume Properties
  Accessible surface: 750.084  Positive charged surface: 482.97  Negative charged surface: 267.114  Volume: 444.125
  Hydrophobic surface: 565.08  Hydrophilic surface: 185.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01161470
COMGENEX-ZINC04795457