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ASINEX-ZINC04540668

 MMsINC code: MMs00350697
Type: Neutral
Formula: C24H26N2O3
SMILES:   O1CCCC1CN(C(=O)c1cc(ccc1)C)CC1=Cc2cc(ccc2NC1=O)C
InChI:   InChI=1/C24H26N2O3/c1-16-5-3-6-18(11-16)24(28)26(15-21-7-4-10-29-21)14-20-13-19-12-17(2)8-9-22(19)25-23(20)27/h3,5-6,8-9,11-13,21H,4,7,10,14-15H2,1-2H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -5.70212  SlogP: 3.96034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177172  Sterimol/B1: 2.05364  Sterimol/B2: 3.04675  Sterimol/B3: 6.82921
  Sterimol/B4: 7.96218  Sterimol/L: 15.7973 
 
 Surface and Volume Properties
  Accessible surface: 647.87  Positive charged surface: 435.166  Negative charged surface: 212.704  Volume: 388.875
  Hydrophobic surface: 565.171  Hydrophilic surface: 82.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.