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


ENAMINE-ZINC05266700

 MMsINC code: MMs01605409
Type: Neutral
Formula: C22H21N4O3+
SMILES:   O=C1N(C2CCCC2)C(=O)N(Cc2n3c([nH+]c2-c2ccccc2)C=CC=C3)C1=O
InChI:   InChI=1/C22H20N4O3/c27-20-21(28)26(16-10-4-5-11-16)22(29)25(20)14-17-19(15-8-2-1-3-9-15)23-18-12-6-7-13-24(17)18/h1-3,6-9,12-13,16H,4-5,10-11,14H2/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)=35.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.435 g/mol  logS: -4.79418  SlogP: 2.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114508  Sterimol/B1: 2.46156  Sterimol/B2: 3.57645  Sterimol/B3: 4.18835
  Sterimol/B4: 10.6112  Sterimol/L: 15.1326 
 
 Surface and Volume Properties
  Accessible surface: 634.661  Positive charged surface: 415.296  Negative charged surface: 219.365  Volume: 366
  Hydrophobic surface: 505.902  Hydrophilic surface: 128.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs01605410
ENAMINE-ZINC05266700