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


CHEMBLOCK-ZINC04625513

 MMsINC code: MMs00565340
Type: Ionized
Formula: C24H28N3O3+
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O3/c1-17-7-9-18(10-8-17)21-20(22(28)19-5-3-2-4-6-19)23(29)24(30)27(21)16-15-26-13-11-25-12-14-26/h2-10,21,25,29H,11-16H2,1H3/p+1/t21-/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)=100.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.1258  SlogP: 1.54782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198222  Sterimol/B1: 2.13246  Sterimol/B2: 3.73441  Sterimol/B3: 6.74932
  Sterimol/B4: 10.3786  Sterimol/L: 16.5108 
 
 Surface and Volume Properties
  Accessible surface: 694.849  Positive charged surface: 491.85  Negative charged surface: 202.999  Volume: 407.625
  Hydrophobic surface: 531.998  Hydrophilic surface: 162.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00565334
CHEMBLOCK-ZINC04625513