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PUBCHEM-ZINC03739630

 MMsINC code: MMs03065907
Type: Neutral
Formula: C21H26N2O
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C)c1CCCCN
InChI:   InChI=1/C21H26N2O/c1-3-24-20-10-5-4-9-17(20)21-16(8-6-7-13-22)18-14-15(2)11-12-19(18)23-21/h4-5,9-12,14,23H,3,6-8,13,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -5.0514  SlogP: 4.82339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331206  Sterimol/B1: 2.25739  Sterimol/B2: 2.32506  Sterimol/B3: 8.63855
  Sterimol/B4: 9.99503  Sterimol/L: 14.5944 
 
 Surface and Volume Properties
  Accessible surface: 628.828  Positive charged surface: 439.319  Negative charged surface: 185.231  Volume: 346.25
  Hydrophobic surface: 515.225  Hydrophilic surface: 113.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03065908
PUBCHEM-ZINC03739630