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


CHEMDIV-ZINC04004708

 MMsINC code: MMs00922454
Type: Ionized
Formula: C20H34N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCCCC)C[NH+]1CCCCC1C)C
InChI:   InChI=1/C20H33N5O2/c1-5-6-7-9-13-25-16(14-24-12-10-8-11-15(24)2)21-18-17(25)19(26)23(4)20(27)22(18)3/h15H,5-14H2,1-4H3/p+1/t15-/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)=-19.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -3.52321  SlogP: 2.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930048  Sterimol/B1: 3.40375  Sterimol/B2: 4.02477  Sterimol/B3: 4.4338
  Sterimol/B4: 9.86822  Sterimol/L: 16.0864 
 
 Surface and Volume Properties
  Accessible surface: 678.776  Positive charged surface: 559.577  Negative charged surface: 119.199  Volume: 391.375
  Hydrophobic surface: 552.132  Hydrophilic surface: 126.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00922453
CHEMDIV-ZINC04004708