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


CHEMDIV-ZINC04961912

 MMsINC code: MMs00974769
Type: Ionized
Formula: C24H29N4O2+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC[NH+](C)C)cc2N1CC(CCC1)C
InChI:   InChI=1/C24H28N4O2/c1-15-7-6-11-28(14-15)19-13-18(25-10-12-27(2)3)20-21-22(19)26-30-24(21)17-9-5-4-8-16(17)23(20)29/h4-5,8-9,13,15,25H,6-7,10-12,14H2,1-3H3/p+1/t15-/m1/s1

Download   format file 
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)=127.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.25369  SlogP: 2.8319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06027  Sterimol/B1: 2.13518  Sterimol/B2: 2.27692  Sterimol/B3: 5.16494
  Sterimol/B4: 13.4809  Sterimol/L: 15.5968 
 
 Surface and Volume Properties
  Accessible surface: 698.344  Positive charged surface: 532.742  Negative charged surface: 160.758  Volume: 404.25
  Hydrophobic surface: 551.087  Hydrophilic surface: 147.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00974768
CHEMDIV-ZINC04961912