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


CHEMBRIDGE-ZINC04898347

 MMsINC code: MMs00809566
Type: Ionized
Formula: C25H28NO+
SMILES:   OC1(C(C)C([NH2+]C(C1C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c1-18-23(20-12-6-3-7-13-20)26-24(21-14-8-4-9-15-21)19(2)25(18,27)22-16-10-5-11-17-22/h3-19,23-24,26-27H,1-2H3/p+1/t18-,19-,23-,24+,25+/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)=75.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.505 g/mol  logS: -5.39017  SlogP: 4.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20581  Sterimol/B1: 2.54362  Sterimol/B2: 2.86476  Sterimol/B3: 4.85633
  Sterimol/B4: 11.1261  Sterimol/L: 15.0659 
 
 Surface and Volume Properties
  Accessible surface: 619.18  Positive charged surface: 372.562  Negative charged surface: 246.619  Volume: 385.625
  Hydrophobic surface: 559.07  Hydrophilic surface: 60.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00809565
CHEMBRIDGE-ZINC04898347