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


IFLAB-ZINC04371100

 MMsINC code: MMs02048639
Type: Neutral
Formula: C20H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCC(O)C)N(C)C(=O)NC2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H27N5O5/c1-11-5-6-15(7-12(11)2)30-10-14(27)9-25-16-17(22-19(25)21-8-13(3)26)24(4)20(29)23-18(16)28/h5-7,13-14,26-27H,8-10H2,1-4H3,(H,21,22)(H,23,28,29)/t13-,14+/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)=34.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.466 g/mol  logS: -3.90721  SlogP: 1.29854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614749  Sterimol/B1: 3.1807  Sterimol/B2: 5.14831  Sterimol/B3: 6.6258
  Sterimol/B4: 7.36787  Sterimol/L: 18.4524 
 
 Surface and Volume Properties
  Accessible surface: 718.06  Positive charged surface: 496.924  Negative charged surface: 221.136  Volume: 391.5
  Hydrophobic surface: 480.07  Hydrophilic surface: 237.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules: no related molecules available.