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PUBCHEM-ZINC03136036

 MMsINC code: MMs02999937
Type: Ionized
Formula: C21H23N2O3+
SMILES:   O(CC)c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H22N2O3/c1-3-26-14-10-8-13(9-11-14)19-20-16(12-18(23-19)21(24)25-2)15-6-4-5-7-17(15)22-20/h4-11,18-19,22-23H,3,12H2,1-2H3/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.426 g/mol  logS: -4.28134  SlogP: 2.41257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969029  Sterimol/B1: 2.52148  Sterimol/B2: 5.27704  Sterimol/B3: 6.34881
  Sterimol/B4: 7.65059  Sterimol/L: 16.9273 
 
 Surface and Volume Properties
  Accessible surface: 643.936  Positive charged surface: 443.302  Negative charged surface: 195.313  Volume: 349.625
  Hydrophobic surface: 533.683  Hydrophilic surface: 110.253
 
 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:


MMs02999936
PUBCHEM-ZINC03136036