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


PUBCHEM-ZINC00740573

 MMsINC code: MMs02735201
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(Nc1ccc(N2CCN(CC2)C(=O)Cc2cc(ccc2)C)cc1)C1CCCC1
InChI:   InChI=1/C25H31N3O2/c1-19-5-4-6-20(17-19)18-24(29)28-15-13-27(14-16-28)23-11-9-22(10-12-23)26-25(30)21-7-2-3-8-21/h4-6,9-12,17,21H,2-3,7-8,13-16,18H2,1H3,(H,26,30)

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)=167.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.37239  SlogP: 4.01499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029207  Sterimol/B1: 3.30081  Sterimol/B2: 3.60249  Sterimol/B3: 4.43992
  Sterimol/B4: 4.50758  Sterimol/L: 24.0179 
 
 Surface and Volume Properties
  Accessible surface: 737.535  Positive charged surface: 521.196  Negative charged surface: 216.339  Volume: 414
  Hydrophobic surface: 667.589  Hydrophilic surface: 69.946
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.