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


COMGENEX-ZINC06735338

 MMsINC code: MMs01197666
Type: Ionized
Formula: C23H30N3O+
SMILES:   O=C(NCC[NH+](C)C)CC(c1ccc(cc1C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H29N3O/c1-16-9-10-18(17(2)13-16)20(14-23(27)24-11-12-26(3)4)21-15-25-22-8-6-5-7-19(21)22/h5-10,13,15,20,25H,11-12,14H2,1-4H3,(H,24,27)/p+1/t20-/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)=60.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -4.2281  SlogP: 2.56744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117396  Sterimol/B1: 2.60021  Sterimol/B2: 4.31525  Sterimol/B3: 4.55997
  Sterimol/B4: 8.76362  Sterimol/L: 18.1612 
 
 Surface and Volume Properties
  Accessible surface: 666.998  Positive charged surface: 481.459  Negative charged surface: 185.539  Volume: 394.625
  Hydrophobic surface: 534.19  Hydrophilic surface: 132.808
 
 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:


MMs01197665
COMGENEX-ZINC06735338