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PUBCHEM-ZINC03678457

 MMsINC code: MMs03039949
Type: Ionized
Formula: C26H25N2O3+
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-30-26(29)23-15-21-20-12-5-6-13-22(20)27-25(21)24(28-23)18-10-7-11-19(14-18)31-16-17-8-3-2-4-9-17/h2-14,23-24,27-28H,15-16H2,1H3/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.497 g/mol  logS: -5.72203  SlogP: 3.85927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077915  Sterimol/B1: 2.01546  Sterimol/B2: 3.89141  Sterimol/B3: 4.9261
  Sterimol/B4: 10.5982  Sterimol/L: 19.0887 
 
 Surface and Volume Properties
  Accessible surface: 725.888  Positive charged surface: 470.818  Negative charged surface: 250.236  Volume: 411.125
  Hydrophobic surface: 637.491  Hydrophilic surface: 88.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03039948
PUBCHEM-ZINC03678457