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


NCID-ZINC01745129

 MMsINC code: MMs02360529
Type: Ionized
Formula: C27H28NO+
SMILES:   O=C1c2c(ccc(c2)-c2ccccc2)C(C1[NH2+]C1CCCCC1)c1ccccc1
InChI:   InChI=1/C27H27NO/c29-27-24-18-21(19-10-4-1-5-11-19)16-17-23(24)25(20-12-6-2-7-13-20)26(27)28-22-14-8-3-9-15-22/h1-2,4-7,10-13,16-18,22,25-26,28H,3,8-9,14-15H2/p+1/t25-,26-/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)=96.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.527 g/mol  logS: -7.15619  SlogP: 4.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804369  Sterimol/B1: 3.32905  Sterimol/B2: 3.515  Sterimol/B3: 4.30582
  Sterimol/B4: 8.63871  Sterimol/L: 18.3467 
 
 Surface and Volume Properties
  Accessible surface: 683.191  Positive charged surface: 440.826  Negative charged surface: 238.067  Volume: 404.625
  Hydrophobic surface: 650.665  Hydrophilic surface: 32.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02360528
NCID-ZINC01745129