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PUBCHEM-ZINC03678830

 MMsINC code: MMs03040265
Type: Ionized
Formula: C25H33N3O3+2
SMILES:   O(CC[NH+](CC)CC)c1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)
=O
InChI:   InChI=1/C25H31N3O3/c1-4-28(5-2)13-14-31-18-10-8-9-17(15-18)23-24-20(16-22(27-23)25(29)30-3)19-11-6-7-12-21(19)26-24/h6-12,15,22-23,26-27H,4-5,13-14,16H2,1-3H3/p+2/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.48205  SlogP: 1.31737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764002  Sterimol/B1: 3.93292  Sterimol/B2: 6.03408  Sterimol/B3: 6.73531
  Sterimol/B4: 7.18781  Sterimol/L: 19.0626 
 
 Surface and Volume Properties
  Accessible surface: 766.187  Positive charged surface: 555.082  Negative charged surface: 205.48  Volume: 437.125
  Hydrophobic surface: 628.95  Hydrophilic surface: 137.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03040264
PUBCHEM-ZINC03678830