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PUBCHEM-ZINC05605387

 MMsINC code: MMs03322575
Type: Ionized
Formula: C22H27N2O3+
SMILES:   O(C(=O)\C(=C/OC)\C1CC2[NH+](CC1C=C)CCc1c2[nH]c2c1cccc2)C
InChI:   InChI=1/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/p+1/b18-13-/t14-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -3.24307  SlogP: 2.27087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151618  Sterimol/B1: 2.10107  Sterimol/B2: 2.25098  Sterimol/B3: 6.90622
  Sterimol/B4: 8.20433  Sterimol/L: 16.6198 
 
 Surface and Volume Properties
  Accessible surface: 646.603  Positive charged surface: 484.324  Negative charged surface: 156.581  Volume: 371
  Hydrophobic surface: 546.146  Hydrophilic surface: 100.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03322574
PUBCHEM-ZINC05605387