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


PHARMEK-ZINC01750994

 MMsINC code: MMs02621586
Type: Neutral
Formula: C24H30N2O3
SMILES:   OC1C(N(c2c(cc(cc2)C)C1NC(=O)CCCCC)C(=O)c1ccccc1)C
InChI:   InChI=1/C24H30N2O3/c1-4-5-7-12-21(27)25-22-19-15-16(2)13-14-20(19)26(17(3)23(22)28)24(29)18-10-8-6-9-11-18/h6,8-11,13-15,17,22-23,28H,4-5,7,12H2,1-3H3,(H,25,27)/t17-,22-,23+/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)=191.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.89723  SlogP: 4.23792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488329  Sterimol/B1: 3.20095  Sterimol/B2: 4.04096  Sterimol/B3: 5.13349
  Sterimol/B4: 6.75663  Sterimol/L: 19.6914 
 
 Surface and Volume Properties
  Accessible surface: 674.505  Positive charged surface: 455.934  Negative charged surface: 218.571  Volume: 396.25
  Hydrophobic surface: 551.339  Hydrophilic surface: 123.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.