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


COMGENEX-ZINC06682680

 MMsINC code: MMs01180812
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)c1cc2CCOc2cc1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C23H30N2O3/c26-23(20-3-4-22-19(15-20)5-10-28-22)25(7-6-24-8-11-27-12-9-24)16-21-14-17-1-2-18(21)13-17/h1-4,15,17-18,21H,5-14,16H2/p+1/t17-,18+,21-/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)=125.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -3.24748  SlogP: 1.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721883  Sterimol/B1: 2.41079  Sterimol/B2: 2.99725  Sterimol/B3: 4.41085
  Sterimol/B4: 9.59047  Sterimol/L: 17.3352 
 
 Surface and Volume Properties
  Accessible surface: 649.329  Positive charged surface: 501.421  Negative charged surface: 147.907  Volume: 389
  Hydrophobic surface: 541.062  Hydrophilic surface: 108.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01180813
COMGENEX-ZINC06682680