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


IBS-ZINC02254884

 MMsINC code: MMs01816136
Type: Ionized
Formula: C25H39N4O+
SMILES:   OC(CNCN1CCCCCC1)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C25H38N4O/c1-19-9-10-23-22(15-19)21-7-6-8-24-25(21)29(23)14-13-28(24)17-20(30)16-26-18-27-11-4-2-3-5-12-27/h9-10,15,20,24,26,30H,2-8,11-14,16-18H2,1H3/p+1/t20-,24+/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)=47.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.614 g/mol  logS: -2.90265  SlogP: 2.37149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522335  Sterimol/B1: 2.67892  Sterimol/B2: 3.52879  Sterimol/B3: 5.57761
  Sterimol/B4: 6.99956  Sterimol/L: 21.0104 
 
 Surface and Volume Properties
  Accessible surface: 728.173  Positive charged surface: 586.605  Negative charged surface: 136.712  Volume: 437.25
  Hydrophobic surface: 669.604  Hydrophilic surface: 58.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01816135
IBS-ZINC02254884