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ASINEX-ZINC04697227

 MMsINC code: MMs00360800
Type: Neutral
Formula: C20H27N5O3
SMILES:   O1CCN(CC1)C1(CCCCC1)c1nnnn1-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H27N5O3/c1-2-28-18(26)16-6-8-17(9-7-16)25-19(21-22-23-25)20(10-4-3-5-11-20)24-12-14-27-15-13-24/h6-9H,2-5,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -3.22816  SlogP: 2.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101656  Sterimol/B1: 3.48129  Sterimol/B2: 3.4904  Sterimol/B3: 4.32011
  Sterimol/B4: 6.81097  Sterimol/L: 17.4224 
 
 Surface and Volume Properties
  Accessible surface: 621.133  Positive charged surface: 415.773  Negative charged surface: 171.803  Volume: 366.625
  Hydrophobic surface: 514.771  Hydrophilic surface: 106.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules


MMs00360801
ASINEX-ZINC04697227