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PUBCHEM-ZINC03678781

 MMsINC code: MMs03040240
Type: Ionized
Formula: C23H29N3O3+2
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H27N3O3/c1-26(2)12-13-29-16-10-8-15(9-11-16)21-22-18(14-20(25-21)23(27)28-3)17-6-4-5-7-19(17)24-22/h4-11,20-21,24-25H,12-14H2,1-3H3/p+2/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -3.82763  SlogP: 0.53717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530141  Sterimol/B1: 3.02991  Sterimol/B2: 4.85087  Sterimol/B3: 6.07709
  Sterimol/B4: 8.10455  Sterimol/L: 18.6077 
 
 Surface and Volume Properties
  Accessible surface: 716.287  Positive charged surface: 550.863  Negative charged surface: 161.141  Volume: 400.75
  Hydrophobic surface: 588.489  Hydrophilic surface: 127.798
 
 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:


MMs03040239
PUBCHEM-ZINC03678781