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NCID-ZINC05132658

 MMsINC code: MMs02444446
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(C(=O)C(CO)C/1CC2[NH+](C\C\1=C/C)CCc1c2[nH]c2c1cccc2)C
InChI:   InChI=1/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/p+1/b13-3+/t16-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -2.76405  SlogP: 1.49317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855814  Sterimol/B1: 2.10522  Sterimol/B2: 3.1213  Sterimol/B3: 4.31622
  Sterimol/B4: 9.89439  Sterimol/L: 15.6537 
 
 Surface and Volume Properties
  Accessible surface: 614.436  Positive charged surface: 444.495  Negative charged surface: 164.287  Volume: 356.625
  Hydrophobic surface: 503.949  Hydrophilic surface: 110.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02444445
NCID-ZINC05132658