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


CHEMBRIDGE-ZINC01125713

 MMsINC code: MMs00665709
Type: Ionized
Formula: C23H25N4O2+
SMILES:   O=C1N(Cc2ccccc2)C(=O)CC1[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H24N4O2/c28-21-14-20(23(29)27(21)15-16-6-2-1-3-7-16)26-12-10-17(11-13-26)22-24-18-8-4-5-9-19(18)25-22/h1-9,17,20H,10-15H2,(H,24,25)/p+1/t20-/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)=41.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -4.22442  SlogP: 1.9193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468915  Sterimol/B1: 3.34106  Sterimol/B2: 3.57689  Sterimol/B3: 4.477
  Sterimol/B4: 5.2975  Sterimol/L: 21.2591 
 
 Surface and Volume Properties
  Accessible surface: 661.333  Positive charged surface: 421.288  Negative charged surface: 240.045  Volume: 384.125
  Hydrophobic surface: 546.878  Hydrophilic surface: 114.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00665708
CHEMBRIDGE-ZINC01125713