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ASINEX-ZINC01378175

 MMsINC code: MMs00251568
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)c(ccc2)C)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C24H27N3O4/c1-16-7-5-8-17-13-18(23(28)26-22(16)17)14-27(15-19-9-6-12-31-19)24(29)25-20-10-3-4-11-21(20)30-2/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,25,29)(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.86231  SlogP: 4.05222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806491  Sterimol/B1: 2.21848  Sterimol/B2: 5.61368  Sterimol/B3: 6.63736
  Sterimol/B4: 7.3297  Sterimol/L: 16.7872 
 
 Surface and Volume Properties
  Accessible surface: 698.631  Positive charged surface: 491.07  Negative charged surface: 207.561  Volume: 409.125
  Hydrophobic surface: 622.785  Hydrophilic surface: 75.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.