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


NCID-ZINC05892880

 MMsINC code: MMs02510993
Type: Neutral
Formula: C23H27N3+2
SMILES:   [NH+]12C(C3[NH+](CCc4c3[nH]c3c4cccc3)C1c1ccccc1)CCCC2
InChI:   InChI=1/C23H25N3/c1-2-8-16(9-3-1)23-25-14-7-6-12-20(25)22-21-18(13-15-26(22)23)17-10-4-5-11-19(17)24-21/h1-5,8-11,20,22-24H,6-7,12-15H2/p+2/t20-,22-,23-/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)=71.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.49 g/mol  logS: -4.28375  SlogP: 1.99077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108663  Sterimol/B1: 2.11371  Sterimol/B2: 3.30878  Sterimol/B3: 4.91706
  Sterimol/B4: 8.76557  Sterimol/L: 15.883 
 
 Surface and Volume Properties
  Accessible surface: 598.362  Positive charged surface: 420.103  Negative charged surface: 173.078  Volume: 362.125
  Hydrophobic surface: 567.817  Hydrophilic surface: 30.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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


MMs02510994
NCID-ZINC05892880