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


PUBCHEM-ZINC03737697

 MMsINC code: MMs03064800
Type: Ionized
Formula: C23H29N2O+
SMILES:   O(C)c1ccc(cc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C)C(C)(C)C
InChI:   InChI=1/C23H28N2O/c1-14-6-8-19-17(12-14)16-10-11-24-21(22(16)25-19)18-13-15(23(2,3)4)7-9-20(18)26-5/h6-9,12-13,21,24-25H,10-11H2,1-5H3/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)=65.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -6.03946  SlogP: 4.08679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160525  Sterimol/B1: 4.2397  Sterimol/B2: 4.2886  Sterimol/B3: 4.59581
  Sterimol/B4: 7.44102  Sterimol/L: 15.14 
 
 Surface and Volume Properties
  Accessible surface: 643.976  Positive charged surface: 482.383  Negative charged surface: 156.218  Volume: 372.875
  Hydrophobic surface: 547.932  Hydrophilic surface: 96.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03064799
PUBCHEM-ZINC03737697