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


CHEMDIV-ZINC06878069

 MMsINC code: MMs01053622
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1c2c(N(CC(=O)NC(CCc3ccccc3)C)C(=O)c3cccnc13)cc(cc2)C
InChI:   InChI=1/C25H25N3O3/c1-17-10-13-22-21(15-17)28(25(30)20-9-6-14-26-24(20)31-22)16-23(29)27-18(2)11-12-19-7-4-3-5-8-19/h3-10,13-15,18H,11-12,16H2,1-2H3,(H,27,29)/t18-/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)=125.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.44405  SlogP: 4.27999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653327  Sterimol/B1: 2.25782  Sterimol/B2: 3.24168  Sterimol/B3: 4.64221
  Sterimol/B4: 10.4045  Sterimol/L: 18.8856 
 
 Surface and Volume Properties
  Accessible surface: 705.824  Positive charged surface: 436.549  Negative charged surface: 269.275  Volume: 403.75
  Hydrophobic surface: 608.083  Hydrophilic surface: 97.741
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.