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


ENAMINE-ZINC06105422

 MMsINC code: MMs01656278
Type: Neutral
Formula: C23H30N5O3+
SMILES:   O=C1N(CC(=O)NC(CC)C)C(=O)N(c2[nH+]cn(c12)C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C23H29N5O3/c1-3-16(2)25-19(29)14-27-22(30)20-21(24-15-28(20)18-11-7-8-12-18)26(23(27)31)13-17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,3,7-8,11-14H2,1-2H3,(H,25,29)/p+1/t16-/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)=17.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.41652  SlogP: 3.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900517  Sterimol/B1: 3.60899  Sterimol/B2: 4.47656  Sterimol/B3: 5.39551
  Sterimol/B4: 8.23907  Sterimol/L: 16.3596 
 
 Surface and Volume Properties
  Accessible surface: 727.066  Positive charged surface: 511.355  Negative charged surface: 215.711  Volume: 421
  Hydrophobic surface: 562.12  Hydrophilic surface: 164.946
 
 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


MMs01656279
ENAMINE-ZINC06105422