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ASINEX-ZINC04954318

 MMsINC code: MMs00412670
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1C(C(=O)NC2CCCCC2)C(OC1c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H32N2O4/c26-21(24-17-12-6-2-7-13-17)19-20(22(27)25-18-14-8-3-9-15-18)29-23(28-19)16-10-4-1-5-11-16/h1,4-5,10-11,17-20,23H,2-3,6-9,12-15H2,(H,24,26)(H,25,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -4.96071  SlogP: 3.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889294  Sterimol/B1: 2.12508  Sterimol/B2: 3.43763  Sterimol/B3: 3.9775
  Sterimol/B4: 12.6607  Sterimol/L: 15.8283 
 
 Surface and Volume Properties
  Accessible surface: 718.14  Positive charged surface: 516.323  Negative charged surface: 201.816  Volume: 395.375
  Hydrophobic surface: 649.312  Hydrophilic surface: 68.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.