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


COMGENEX-ZINC00741860

 MMsINC code: MMs01126686
Type: Ionized
Formula: C27H31N2O2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1
InChI:   InChI=1/C27H30N2O2/c30-27(29-17-7-8-18-29)26(19-22-9-3-1-4-10-22)28-20-23-13-15-25(16-14-23)31-21-24-11-5-2-6-12-24/h1-6,9-16,26,28H,7-8,17-21H2/p+1/t26-/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)=87.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.557 g/mol  logS: -5.3676  SlogP: 4.09547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510828  Sterimol/B1: 2.50773  Sterimol/B2: 3.59736  Sterimol/B3: 4.07082
  Sterimol/B4: 10.8109  Sterimol/L: 21.3032 
 
 Surface and Volume Properties
  Accessible surface: 767.746  Positive charged surface: 499.536  Negative charged surface: 268.211  Volume: 437.125
  Hydrophobic surface: 728.97  Hydrophilic surface: 38.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01126685
COMGENEX-ZINC00741860