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


ASINEX-ZINC04386279

 MMsINC code: MMs00330940
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(C)c1ccc(cc1)CCn1c2c(nc1NC1CCCCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C21H27N5O3/c1-25-18-17(19(27)24-21(25)28)26(13-12-14-8-10-16(29-2)11-9-14)20(23-18)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,22,23)(H,24,27,28)

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)=5.80389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.54341  SlogP: 3.44497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480704  Sterimol/B1: 3.58614  Sterimol/B2: 3.77535  Sterimol/B3: 4.10003
  Sterimol/B4: 9.78372  Sterimol/L: 16.5674 
 
 Surface and Volume Properties
  Accessible surface: 681.315  Positive charged surface: 509.169  Negative charged surface: 172.146  Volume: 381
  Hydrophobic surface: 539.807  Hydrophilic surface: 141.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.