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APOLLO-ZINC00152445

 MMsINC code: MMs00043691
Type: Neutral
Formula: C20H26N2O
SMILES:   OC(CNC1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H26N2O/c23-20(18-9-5-2-6-10-18)15-21-19-11-13-22(14-12-19)16-17-7-3-1-4-8-17/h1-10,19-21,23H,11-16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.14101  SlogP: 3.3361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058007  Sterimol/B1: 2.53782  Sterimol/B2: 3.07732  Sterimol/B3: 3.89158
  Sterimol/B4: 7.13084  Sterimol/L: 17.614 
 
 Surface and Volume Properties
  Accessible surface: 610.829  Positive charged surface: 403.856  Negative charged surface: 206.973  Volume: 332.125
  Hydrophobic surface: 552.554  Hydrophilic surface: 58.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00043692
APOLLO-ZINC00152445