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


NCID-ZINC01683240

 MMsINC code: MMs02316813
Type: Neutral
Formula: C21H34N4
SMILES:   n1c2c(cccc2NCCCNC(CCCN(CC)CC)C)ccc1
InChI:   InChI=1/C21H34N4/c1-4-25(5-2)17-8-10-18(3)22-15-9-16-23-20-13-6-11-19-12-7-14-24-21(19)20/h6-7,11-14,18,22-23H,4-5,8-10,15-17H2,1-3H3/t18-/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)=68.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.531 g/mol  logS: -3.02165  SlogP: 4.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782491  Sterimol/B1: 2.40069  Sterimol/B2: 2.41482  Sterimol/B3: 6.65878
  Sterimol/B4: 8.41992  Sterimol/L: 19.2394 
 
 Surface and Volume Properties
  Accessible surface: 706.818  Positive charged surface: 535.072  Negative charged surface: 166.467  Volume: 381.625
  Hydrophobic surface: 599.615  Hydrophilic surface: 107.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02316814
NCID-ZINC01683240