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FDA-ZINC02020528

 MMsINC code: MMs01725769
Type: Neutral
Formula: C24H30N2O2
SMILES:   O1CCN(CC1)CCC1CN(CC)C(=O)C1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -3.94703  SlogP: 3.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256122  Sterimol/B1: 2.45893  Sterimol/B2: 4.7136  Sterimol/B3: 5.54811
  Sterimol/B4: 10.2677  Sterimol/L: 15.5875 
 
 Surface and Volume Properties
  Accessible surface: 646.845  Positive charged surface: 463.531  Negative charged surface: 183.314  Volume: 389
  Hydrophobic surface: 596.145  Hydrophilic surface: 50.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01725770
FDA-ZINC02020528