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IBS-ZINC04863111

 MMsINC code: MMs01902685
Type: Ionized
Formula: C17H25N2O2+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CCC(CC2)C)cc1
InChI:   InChI=1/C17H24N2O2/c1-12-5-7-19(8-6-12)11-17(20)15-10-18-16-4-3-13(21-2)9-14(15)16/h3-4,9-10,12,17-18,20H,5-8,11H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -2.63905  SlogP: 1.6202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511308  Sterimol/B1: 3.26502  Sterimol/B2: 3.86669  Sterimol/B3: 4.59318
  Sterimol/B4: 5.81342  Sterimol/L: 16.6552 
 
 Surface and Volume Properties
  Accessible surface: 561.812  Positive charged surface: 435.884  Negative charged surface: 121.081  Volume: 300.875
  Hydrophobic surface: 441.408  Hydrophilic surface: 120.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01902684
IBS-ZINC04863111