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ALFAAESAR-ZINC04398249

 MMsINC code: MMs00024794
Type: Neutral
Formula: C21H26N2O3
SMILES:   OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1C(OC)=O
InChI:   InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.90078  SlogP: 2.74257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108423  Sterimol/B1: 2.26689  Sterimol/B2: 2.2838  Sterimol/B3: 5.52482
  Sterimol/B4: 8.14817  Sterimol/L: 16.2034 
 
 Surface and Volume Properties
  Accessible surface: 591.183  Positive charged surface: 456.763  Negative charged surface: 128.845  Volume: 342.5
  Hydrophobic surface: 510.296  Hydrophilic surface: 80.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00024795
ALFAAESAR-ZINC04398249