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


CHEMDIV-ZINC06913601

 MMsINC code: MMs01060167
Type: Neutral
Formula: C25H30ClN3O
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCCN2CCCC2)c(C)c1C
InChI:   InChI=1/C25H30ClN3O/c1-18-19(2)29(17-20-6-9-22(26)10-7-20)24-11-8-21(16-23(18)24)25(30)27-12-5-15-28-13-3-4-14-28/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,27,30)

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)=69.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.988 g/mol  logS: -5.34301  SlogP: 5.44194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371137  Sterimol/B1: 2.23609  Sterimol/B2: 4.13357  Sterimol/B3: 4.31857
  Sterimol/B4: 10.4842  Sterimol/L: 20.8826 
 
 Surface and Volume Properties
  Accessible surface: 747.723  Positive charged surface: 470.383  Negative charged surface: 271.535  Volume: 427.75
  Hydrophobic surface: 685.465  Hydrophilic surface: 62.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01060168
CHEMDIV-ZINC06913601