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


COMGENEX-ZINC06769787

 MMsINC code: MMs01203136
Type: Ionized
Formula: C23H33N4O+
SMILES:   O=C(N(Cc1n(ncc1)-c1ccccc1)CC[NH+]1CCCC1)C1CCCCC1
InChI:   InChI=1/C23H32N4O/c28-23(20-9-3-1-4-10-20)26(18-17-25-15-7-8-16-25)19-22-13-14-24-27(22)21-11-5-2-6-12-21/h2,5-6,11-14,20H,1,3-4,7-10,15-19H2/p+1

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)=62.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -4.01225  SlogP: 2.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181371  Sterimol/B1: 2.83049  Sterimol/B2: 2.90166  Sterimol/B3: 7.55949
  Sterimol/B4: 11.5273  Sterimol/L: 15.0573 
 
 Surface and Volume Properties
  Accessible surface: 695.203  Positive charged surface: 521.796  Negative charged surface: 173.407  Volume: 405.25
  Hydrophobic surface: 637.388  Hydrophilic surface: 57.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01203135
COMGENEX-ZINC06769787