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ASINEX-ZINC04685772

 MMsINC code: MMs00359878
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(N1CCN(CC1)C1CC(CCC1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H28N2O/c1-17-6-4-9-19(16-17)23-12-14-24(15-13-23)22(25)21-11-5-8-18-7-2-3-10-20(18)21/h2-3,5,7-8,10-11,17,19H,4,6,9,12-16H2,1H3/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.33599  SlogP: 4.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11313  Sterimol/B1: 2.20514  Sterimol/B2: 4.08176  Sterimol/B3: 4.87848
  Sterimol/B4: 7.32954  Sterimol/L: 16.3601 
 
 Surface and Volume Properties
  Accessible surface: 606.316  Positive charged surface: 424.536  Negative charged surface: 172.125  Volume: 350.75
  Hydrophobic surface: 559.766  Hydrophilic surface: 46.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00359879
ASINEX-ZINC04685772