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


CHEMDIV-ZINC01463340

 MMsINC code: MMs00866399
Type: Ionized
Formula: C24H35N2O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CCCC1)c1ncccc1)C(C)(C)C
InChI:   InChI=1/C24H34N2O/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(26-13-9-10-14-26)20-11-7-8-12-25-20/h7-8,11-12,15-16,21,27H,9-10,13-14H2,1-6H3/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)=95.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.557 g/mol  logS: -5.49731  SlogP: 4.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403496  Sterimol/B1: 2.18484  Sterimol/B2: 5.19553  Sterimol/B3: 6.59374
  Sterimol/B4: 9.55956  Sterimol/L: 12.973 
 
 Surface and Volume Properties
  Accessible surface: 662.728  Positive charged surface: 501.603  Negative charged surface: 161.126  Volume: 409
  Hydrophobic surface: 547.059  Hydrophilic surface: 115.669
 
 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:


MMs00866398
CHEMDIV-ZINC01463340