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ASINEX-ZINC00813560

 MMsINC code: MMs00176961
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1ccc(cc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C23H22N2O4/c1-14(26)20-21(15-7-9-17(29-2)10-8-15)25(23(28)22(20)27)12-11-16-13-24-19-6-4-3-5-18(16)19/h3-10,13,20-21,24H,11-12H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.17005  SlogP: 3.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191075  Sterimol/B1: 2.14685  Sterimol/B2: 2.63342  Sterimol/B3: 6.08696
  Sterimol/B4: 10.6051  Sterimol/L: 15.039 
 
 Surface and Volume Properties
  Accessible surface: 647.603  Positive charged surface: 385.727  Negative charged surface: 257.426  Volume: 374.625
  Hydrophobic surface: 487.661  Hydrophilic surface: 159.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00176962
ASINEX-ZINC00813560


MMs00176964
ASINEX-ZINC00813560


MMs00176963
ASINEX-ZINC00813560