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ASINEX-ZINC04998853

 MMsINC code: MMs00427960
Type: Neutral
Formula: C23H31N3O3
SMILES:   O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C23H31N3O3/c1-16-6-8-20(9-7-16)26-15-18(14-21(26)27)23(29)25-12-10-17(11-13-25)22(28)24-19-4-2-3-5-19/h6-9,17-19H,2-5,10-15H2,1H3,(H,24,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -3.24607  SlogP: 2.64532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05702  Sterimol/B1: 2.93325  Sterimol/B2: 3.24589  Sterimol/B3: 5.2852
  Sterimol/B4: 6.3938  Sterimol/L: 21.5044 
 
 Surface and Volume Properties
  Accessible surface: 697.267  Positive charged surface: 487.2  Negative charged surface: 210.067  Volume: 395.625
  Hydrophobic surface: 607.71  Hydrophilic surface: 89.557
 
 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.