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ASINEX-ZINC03905754

 MMsINC code: MMs00294318
Type: Neutral
Formula: C23H33N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CN1CCCCC1
InChI:   InChI=1/C23H33N3O/c1-17-8-9-21-20(14-17)19-6-5-7-22-23(19)26(21)13-12-25(22)16-18(27)15-24-10-3-2-4-11-24/h8-9,14,18,22,27H,2-7,10-13,15-16H2,1H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.537 g/mol  logS: -3.25283  SlogP: 3.85139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648706  Sterimol/B1: 3.45941  Sterimol/B2: 3.82338  Sterimol/B3: 5.02901
  Sterimol/B4: 6.50949  Sterimol/L: 19.7852 
 
 Surface and Volume Properties
  Accessible surface: 659.003  Positive charged surface: 517.4  Negative charged surface: 136.212  Volume: 385.125
  Hydrophobic surface: 624.262  Hydrophilic surface: 34.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00294319
ASINEX-ZINC03905754