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ASINEX-ZINC01902042

 MMsINC code: MMs00259666
Type: Neutral
Formula: C23H30N2O
SMILES:   O=C(N(C1CC(Nc2c1cccc2)C)c1ccccc1)CCCCCC
InChI:   InChI=1/C23H30N2O/c1-3-4-5-9-16-23(26)25(19-12-7-6-8-13-19)22-17-18(2)24-21-15-11-10-14-20(21)22/h6-8,10-15,18,22,24H,3-5,9,16-17H2,1-2H3/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -5.99317  SlogP: 6.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133803  Sterimol/B1: 4.48258  Sterimol/B2: 5.15531  Sterimol/B3: 5.49403
  Sterimol/B4: 6.06214  Sterimol/L: 17.0879 
 
 Surface and Volume Properties
  Accessible surface: 643.357  Positive charged surface: 445.746  Negative charged surface: 197.611  Volume: 373.125
  Hydrophobic surface: 562.263  Hydrophilic surface: 81.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.