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


COMGENEX-ZINC06769075

 MMsINC code: MMs01202553
Type: Ionized
Formula: C24H30N5O2+
SMILES:   O(C(C(=O)N(Cc1nnn(c1)-c1ccccc1)CC[NH+]1CCCC1)c1ccccc1)C
InChI:   InChI=1/C24H29N5O2/c1-31-23(20-10-4-2-5-11-20)24(30)28(17-16-27-14-8-9-15-27)18-21-19-29(26-25-21)22-12-6-3-7-13-22/h2-7,10-13,19,23H,8-9,14-18H2,1H3/p+1/t23-/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)=109.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -3.58853  SlogP: 2.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163566  Sterimol/B1: 3.09977  Sterimol/B2: 4.55028  Sterimol/B3: 6.50956
  Sterimol/B4: 9.74286  Sterimol/L: 17.3582 
 
 Surface and Volume Properties
  Accessible surface: 739.601  Positive charged surface: 498.473  Negative charged surface: 241.128  Volume: 428.375
  Hydrophobic surface: 636.812  Hydrophilic surface: 102.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01202552
COMGENEX-ZINC06769075