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PUBCHEM-ZINC03736622

 MMsINC code: MMs03064061
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc(C)c(cc1C)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C22H26N2O2/c1-5-26-15-6-7-19-18(12-15)16-8-9-23-21(22(16)24-19)17-10-14(3)20(25-4)11-13(17)2/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.58233  SlogP: 4.52261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116554  Sterimol/B1: 3.74259  Sterimol/B2: 4.14276  Sterimol/B3: 5.60735
  Sterimol/B4: 7.34872  Sterimol/L: 18.1087 
 
 Surface and Volume Properties
  Accessible surface: 643.005  Positive charged surface: 464.239  Negative charged surface: 172.796  Volume: 356.625
  Hydrophobic surface: 586.041  Hydrophilic surface: 56.964
 
 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


MMs03064062
PUBCHEM-ZINC03736622