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


PUBCHEM-ZINC04631401

 MMsINC code: MMs03143441
Type: Tautomer
Formula: C25H29N3O3
SMILES:   O=C1C2=C(N=C(C)C(C(OC)=O)C2c2c(n(nc2C)-c2ccccc2)C)CC(C1)(C)C
InChI:   InChI=1/C25H29N3O3/c1-14-21(24(30)31-6)23(22-18(26-14)12-25(4,5)13-19(22)29)20-15(2)27-28(16(20)3)17-10-8-7-9-11-17/h7-11,21,23H,12-13H2,1-6H3/t21-,23+/m0/s1

Download   format file 
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)=254.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.87933  SlogP: 4.47964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213223  Sterimol/B1: 2.34558  Sterimol/B2: 2.94263  Sterimol/B3: 5.84839
  Sterimol/B4: 9.5741  Sterimol/L: 16.9424 
 
 Surface and Volume Properties
  Accessible surface: 652.994  Positive charged surface: 430.941  Negative charged surface: 222.053  Volume: 404.5
  Hydrophobic surface: 556.713  Hydrophilic surface: 96.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03143439
PUBCHEM-ZINC04631401