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


ASINEX-ZINC04436484

 MMsINC code: MMs00336040
Type: Ionized
Formula: C21H31N4O3+
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)CN1CC[NH+](CC1)CC)c1ccc(cc1C)C
InChI:   InChI=1/C21H30N4O3/c1-5-24-8-10-25(11-9-24)13-17-18(20(26)28-4)19(23-21(27)22-17)16-7-6-14(2)12-15(16)3/h6-7,12,19H,5,8-11,13H2,1-4H3,(H2,22,23,27)/p+1/t19-/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)=44.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.70548  SlogP: 0.40034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149652  Sterimol/B1: 3.60831  Sterimol/B2: 4.42492  Sterimol/B3: 6.65637
  Sterimol/B4: 7.34012  Sterimol/L: 16.0214 
 
 Surface and Volume Properties
  Accessible surface: 667.596  Positive charged surface: 503.507  Negative charged surface: 164.09  Volume: 392.125
  Hydrophobic surface: 513.764  Hydrophilic surface: 153.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00336039
ASINEX-ZINC04436484