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


PUBCHEM-ZINC05138207

 MMsINC code: MMs03210206
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O(CC(O)C[NH2+]C(Cc1ccc(N)cc1)(C)C)c1c2c3c([nH]c2ccc1)cccc3
InChI:   InChI=1/C25H29N3O2/c1-25(2,14-17-10-12-18(26)13-11-17)27-15-19(29)16-30-23-9-5-8-22-24(23)20-6-3-4-7-21(20)28-22/h3-13,19,27-29H,14-16,26H2,1-2H3/p+1/t19-/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)=97.2471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.31652  SlogP: 3.22767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358304  Sterimol/B1: 3.12971  Sterimol/B2: 4.63872  Sterimol/B3: 4.91475
  Sterimol/B4: 7.13337  Sterimol/L: 21.686 
 
 Surface and Volume Properties
  Accessible surface: 716.561  Positive charged surface: 464.352  Negative charged surface: 242.17  Volume: 418
  Hydrophobic surface: 562.838  Hydrophilic surface: 153.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03210205
PUBCHEM-ZINC05138207