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


CHEMDIV-ZINC02294061

 MMsINC code: MMs00873222
Type: Neutral
Formula: C27H33N2+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C27H32N2/c1-3-8-20(9-4-1)19-28-16-17-29-25-15-14-22(21-10-5-2-6-11-21)18-24(25)23-12-7-13-26(28)27(23)29/h1,3-4,8-9,14-15,18,21,26H,2,5-7,10-13,16-17,19H2/p+1/t26-/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)=58.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.575 g/mol  logS: -7.0209  SlogP: 5.79337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562125  Sterimol/B1: 2.22705  Sterimol/B2: 3.44032  Sterimol/B3: 4.72073
  Sterimol/B4: 8.24143  Sterimol/L: 20.0906 
 
 Surface and Volume Properties
  Accessible surface: 687.48  Positive charged surface: 511.402  Negative charged surface: 170.903  Volume: 416.25
  Hydrophobic surface: 669.908  Hydrophilic surface: 17.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00873223
CHEMDIV-ZINC02294061