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PUBCHEM-ZINC03689206

 MMsINC code: MMs03042937
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(cccc2C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O2/c1-5-16(2)18-10-8-11-20-19(9-6-7-14-25)24(26-23(18)20)21-15-17(27-3)12-13-22(21)28-4/h8,10-13,15-16,26H,5-7,9,14,25H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -5.98239  SlogP: 4.93017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191752  Sterimol/B1: 5.22732  Sterimol/B2: 5.62314  Sterimol/B3: 5.96055
  Sterimol/B4: 7.17337  Sterimol/L: 16.4296 
 
 Surface and Volume Properties
  Accessible surface: 741.33  Positive charged surface: 591.952  Negative charged surface: 144.522  Volume: 410
  Hydrophobic surface: 597.885  Hydrophilic surface: 143.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03042936
PUBCHEM-ZINC03689206