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


CHEMDIV-ZINC06785473

 MMsINC code: MMs01023313
Type: Ionized
Formula: C21H33N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCC[NH+]1CCCCCC1
InChI:   InChI=1/C21H32N4O2/c1-15(2)13-19-21(27)24-18-14-16(7-8-17(18)23-19)20(26)22-9-12-25-10-5-3-4-6-11-25/h7-8,14-15,19,23H,3-6,9-13H2,1-2H3,(H,22,26)(H,24,27)/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)=82.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.06724  SlogP: 1.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332914  Sterimol/B1: 2.27941  Sterimol/B2: 2.31674  Sterimol/B3: 4.7095
  Sterimol/B4: 6.63361  Sterimol/L: 21.2179 
 
 Surface and Volume Properties
  Accessible surface: 688.391  Positive charged surface: 519.086  Negative charged surface: 169.305  Volume: 389.875
  Hydrophobic surface: 511.259  Hydrophilic surface: 177.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01023312
CHEMDIV-ZINC06785473