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


ENAMINE-ZINC07158142

 MMsINC code: MMs01723518
Type: Ionized
Formula: C19H31N4O+
SMILES:   O=C(NC1CCCCC1C)C([NH+]1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H30N4O/c1-15-7-3-4-8-17(15)21-19(24)16(2)22-11-13-23(14-12-22)18-9-5-6-10-20-18/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,21,24)/p+1/t15-,16-,17+/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)=80.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -2.56044  SlogP: 0.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593605  Sterimol/B1: 2.06805  Sterimol/B2: 3.73033  Sterimol/B3: 3.90314
  Sterimol/B4: 6.86192  Sterimol/L: 17.9339 
 
 Surface and Volume Properties
  Accessible surface: 608.779  Positive charged surface: 479.238  Negative charged surface: 129.54  Volume: 355.5
  Hydrophobic surface: 518.396  Hydrophilic surface: 90.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01723517
ENAMINE-ZINC07158142