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ASINEX-ZINC04537157

MMsINC code: MMs00349892

Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,19-20H,4,11-13H2,1-3H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.98005  SlogP: 2.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592936  Sterimol/B1: 3.28818  Sterimol/B2: 4.91441  Sterimol/B3: 5.06279
  Sterimol/B4: 5.78323  Sterimol/L: 21.4342 
 
 Surface and Volume Properties
  Accessible surface: 697.454  Positive charged surface: 480.078  Negative charged surface: 217.376  Volume: 399.125
  Hydrophobic surface: 553.926  Hydrophilic surface: 143.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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

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Parent related molecule:


MMs00349890
ASINEX-ZINC04537157