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


PUBCHEM-ZINC03735580

 MMsINC code: MMs03063608
Type: Ionized
Formula: C25H25N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)ccc1
InChI:   InChI=1/C25H24N2O2/c1-28-19-9-5-8-18(14-19)24-25-21(12-13-26-24)22-15-20(10-11-23(22)27-25)29-16-17-6-3-2-4-7-17/h2-11,14-15,24,26-27H,12-13,16H2,1H3/p+1/t24-/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)=77.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.487 g/mol  logS: -5.36424  SlogP: 4.32627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447698  Sterimol/B1: 2.51024  Sterimol/B2: 3.1367  Sterimol/B3: 4.74261
  Sterimol/B4: 7.65637  Sterimol/L: 22.1904 
 
 Surface and Volume Properties
  Accessible surface: 702.386  Positive charged surface: 483.547  Negative charged surface: 213.035  Volume: 392.125
  Hydrophobic surface: 631.826  Hydrophilic surface: 70.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03063607
PUBCHEM-ZINC03735580