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PUBCHEM-ZINC02187419

 MMsINC code: MMs02883366
Type: Ionized
Formula: C24H30NO3+
SMILES:   o1cccc1CC(Cc1c2c(ccc1)cccc2)C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C24H29NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-13,15,21H,3-4,14,16-18H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -5.5713  SlogP: 3.30204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319282  Sterimol/B1: 4.64485  Sterimol/B2: 5.19043  Sterimol/B3: 5.35601
  Sterimol/B4: 6.91802  Sterimol/L: 14.69 
 
 Surface and Volume Properties
  Accessible surface: 624.776  Positive charged surface: 409.97  Negative charged surface: 209.507  Volume: 401
  Hydrophobic surface: 547.384  Hydrophilic surface: 77.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02883365
PUBCHEM-ZINC02187419