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


CHEMBRIDGE-ZINC02187035

 MMsINC code: MMs00703886
Type: Neutral
Formula: C31H33N3+2
SMILES:   [NH+]1(CC[NH+](Cc2ccccc2)C1c1cc2c3c(n(c2cc1)CC)cccc3)Cc1cccc
c1
InChI:   InChI=1/C31H31N3/c1-2-34-29-16-10-9-15-27(29)28-21-26(17-18-30(28)34)31-32(22-24-11-5-3-6-12-24)19-20-33(31)23-25-13-7-4-8-14-25/h3-18,21,31H,2,19-20,22-23H2,1H3/p+2

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)=75.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.626 g/mol  logS: -7.02861  SlogP: 4.8915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224202  Sterimol/B1: 2.52615  Sterimol/B2: 7.0746  Sterimol/B3: 8.12898
  Sterimol/B4: 8.80537  Sterimol/L: 15.6807 
 
 Surface and Volume Properties
  Accessible surface: 782.288  Positive charged surface: 492.669  Negative charged surface: 279.948  Volume: 478.75
  Hydrophobic surface: 734.134  Hydrophilic surface: 48.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00703887
CHEMBRIDGE-ZINC02187035