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ASINEX-ZINC04231099

 MMsINC code: MMs00320601
Type: Neutral
Formula: C20H22N4O4
SMILES:   O(CC)c1cc2C=C(CN(C(=O)c3nccnc3)CCCO)C(=O)Nc2cc1
InChI:   InChI=1/C20H22N4O4/c1-2-28-16-4-5-17-14(11-16)10-15(19(26)23-17)13-24(8-3-9-25)20(27)18-12-21-6-7-22-18/h4-7,10-12,25H,2-3,8-9,13H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -2.07272  SlogP: 1.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544001  Sterimol/B1: 3.21542  Sterimol/B2: 4.1935  Sterimol/B3: 4.45345
  Sterimol/B4: 6.2192  Sterimol/L: 18.979 
 
 Surface and Volume Properties
  Accessible surface: 645.835  Positive charged surface: 473.685  Negative charged surface: 172.149  Volume: 356.625
  Hydrophobic surface: 451.177  Hydrophilic surface: 194.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.