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


COMGENEX-ZINC06734386

 MMsINC code: MMs01197105
Type: Ionized
Formula: C25H34N3O+
SMILES:   O=C(NCC[NH+](C)C)CC(c1ccc(cc1)C(C)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H33N3O/c1-25(2,3)19-12-10-18(11-13-19)21(16-24(29)26-14-15-28(4)5)22-17-27-23-9-7-6-8-20(22)23/h6-13,17,21,27H,14-16H2,1-5H3,(H,26,29)/p+1/t21-/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)=72.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -5.29984  SlogP: 3.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767361  Sterimol/B1: 2.33465  Sterimol/B2: 3.27397  Sterimol/B3: 5.8991
  Sterimol/B4: 8.53833  Sterimol/L: 19.3267 
 
 Surface and Volume Properties
  Accessible surface: 719.672  Positive charged surface: 526.688  Negative charged surface: 191.76  Volume: 429.25
  Hydrophobic surface: 541.973  Hydrophilic surface: 177.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01197104
COMGENEX-ZINC06734386