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ASINEX-ZINC04952046

 MMsINC code: MMs00411704
Type: Neutral
Formula: C24H34N2O4
SMILES:   O(CC(O)CN1CCN(CC1)CC(O)COc1ccccc1C)c1ccccc1C
InChI:   InChI=1/C24H34N2O4/c1-19-7-3-5-9-23(19)29-17-21(27)15-25-11-13-26(14-12-25)16-22(28)18-30-24-10-6-4-8-20(24)2/h3-10,21-22,27-28H,11-18H2,1-2H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.14046  SlogP: 2.10064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334509  Sterimol/B1: 2.1505  Sterimol/B2: 2.48483  Sterimol/B3: 5.52555
  Sterimol/B4: 8.15645  Sterimol/L: 24.1171 
 
 Surface and Volume Properties
  Accessible surface: 774.661  Positive charged surface: 549.598  Negative charged surface: 225.063  Volume: 423.5
  Hydrophobic surface: 690.424  Hydrophilic surface: 84.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00411705
ASINEX-ZINC04952046