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PUBCHEM-ZINC03738257

 MMsINC code: MMs03065224
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C24H30N2O3/c1-15(2)10-12-29-21-8-5-16(13-22(21)28-4)23-24-18(9-11-25-23)19-14-17(27-3)6-7-20(19)26-24/h5-8,13-15,23,25-26H,9-12H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.20614  SlogP: 3.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788611  Sterimol/B1: 3.80625  Sterimol/B2: 4.19479  Sterimol/B3: 5.16851
  Sterimol/B4: 7.84692  Sterimol/L: 20.2619 
 
 Surface and Volume Properties
  Accessible surface: 738.831  Positive charged surface: 588.058  Negative charged surface: 145.646  Volume: 408.125
  Hydrophobic surface: 628.341  Hydrophilic surface: 110.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03065223
PUBCHEM-ZINC03738257