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


PUBCHEM-ZINC02047576

 MMsINC code: MMs02865461
Type: Ionized
Formula: C21H18N3O+
SMILES:   Oc1c(cccc1-c1[nH]c2c(c1)cc(cc2)C(=[NH2+])N)-c1ccccc1
InChI:   InChI=1/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)/p+1

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)=62.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.395 g/mol  logS: -6.56288  SlogP: 2.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410599  Sterimol/B1: 2.13572  Sterimol/B2: 3.45772  Sterimol/B3: 3.69697
  Sterimol/B4: 7.39812  Sterimol/L: 18.4899 
 
 Surface and Volume Properties
  Accessible surface: 608.92  Positive charged surface: 369.862  Negative charged surface: 230.384  Volume: 326
  Hydrophobic surface: 439.074  Hydrophilic surface: 169.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02865460
PUBCHEM-ZINC02047576