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


ENAMINE-ZINC02643671

 MMsINC code: MMs01270539
Type: Neutral
Formula: C22H29N4O3+
SMILES:   O=C1N(CC(O)c2ccccc2)C(=O)N(c2[nH+]cn(c12)C1CCCC1)CCCC
InChI:   InChI=1/C22H28N4O3/c1-2-3-13-24-20-19(26(15-23-20)17-11-7-8-12-17)21(28)25(22(24)29)14-18(27)16-9-5-4-6-10-16/h4-6,9-10,15,17-18,27H,2-3,7-8,11-14H2,1H3/p+1/t18-/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)=22.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.22942  SlogP: 3.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695935  Sterimol/B1: 2.26033  Sterimol/B2: 2.53105  Sterimol/B3: 4.6254
  Sterimol/B4: 12.3664  Sterimol/L: 17.3089 
 
 Surface and Volume Properties
  Accessible surface: 686.169  Positive charged surface: 497.434  Negative charged surface: 188.736  Volume: 396.75
  Hydrophobic surface: 553.156  Hydrophilic surface: 133.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs01270540
ENAMINE-ZINC02643671