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


IBS-ZINC05304721

 MMsINC code: MMs01937491
Type: Neutral
Formula: C25H26N2O3
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C(N1C2CCC1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O3/c1-14-6-9-17(10-7-14)23(28)22-21-20(19-5-4-12-26(19)22)24(29)27(25(21)30)18-11-8-15(2)13-16(18)3/h6-11,13,19-22H,4-5,12H2,1-3H3/t19-,20-,21+,22+/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)=142.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.33676  SlogP: 3.44696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125552  Sterimol/B1: 2.10779  Sterimol/B2: 3.70593  Sterimol/B3: 4.69251
  Sterimol/B4: 12.3349  Sterimol/L: 14.8507 
 
 Surface and Volume Properties
  Accessible surface: 662.854  Positive charged surface: 410.975  Negative charged surface: 251.879  Volume: 393.75
  Hydrophobic surface: 589.904  Hydrophilic surface: 72.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.