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


PUBCHEM-ZINC03876081

 MMsINC code: MMs03083217
Type: Neutral
Formula: C23H30ClN3O
SMILES:   Clc1cc2c(nc3c(cc(OC)cc3)c2NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-14-17(24)9-11-21(19)26-22-12-10-18(28-4)15-20(22)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/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)=154.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -5.68429  SlogP: 5.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898075  Sterimol/B1: 2.42615  Sterimol/B2: 2.50476  Sterimol/B3: 6.55352
  Sterimol/B4: 9.70228  Sterimol/L: 16.6879 
 
 Surface and Volume Properties
  Accessible surface: 674.223  Positive charged surface: 456.479  Negative charged surface: 211.239  Volume: 403.625
  Hydrophobic surface: 568.105  Hydrophilic surface: 106.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03083218
PUBCHEM-ZINC03876081