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CHEMDIV-ZINC06901232

 MMsINC code: MMs01059161
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1CCCC1CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C24H28N2O3/c1-16-9-10-20-21(14-25-13-19-8-5-11-29-19)23(24(27)28)26(22(20)12-16)15-18-7-4-3-6-17(18)2/h3-4,6-7,9-10,12,19,25H,5,8,11,13-15H2,1-2H3,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.84237  SlogP: 4.80604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15092  Sterimol/B1: 2.38574  Sterimol/B2: 3.46931  Sterimol/B3: 5.39468
  Sterimol/B4: 10.5799  Sterimol/L: 15.3902 
 
 Surface and Volume Properties
  Accessible surface: 670.943  Positive charged surface: 458.914  Negative charged surface: 207.94  Volume: 392.25
  Hydrophobic surface: 570.794  Hydrophilic surface: 100.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.