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ASINEX-ZINC04981620

 MMsINC code: MMs00421350
Type: Neutral
Formula: C26H30N2O
SMILES:   O(C)c1ccccc1CNC1CCN(CC1c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H30N2O/c1-29-26-15-9-8-14-23(26)18-27-25-16-17-28(19-21-10-4-2-5-11-21)20-24(25)22-12-6-3-7-13-22/h2-15,24-25,27H,16-20H2,1H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -4.89609  SlogP: 5.3759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093068  Sterimol/B1: 2.07476  Sterimol/B2: 3.27518  Sterimol/B3: 4.27023
  Sterimol/B4: 11.5242  Sterimol/L: 17.3265 
 
 Surface and Volume Properties
  Accessible surface: 702.8  Positive charged surface: 479.69  Negative charged surface: 223.109  Volume: 410.75
  Hydrophobic surface: 683.211  Hydrophilic surface: 19.589
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00421351
ASINEX-ZINC04981620