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PUBCHEM-ZINC03678431

 MMsINC code: MMs03039933
Type: Ionized
Formula: C25H23N2O3+
SMILES:   O(c1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-29-25(28)22-15-20-19-12-5-6-13-21(19)26-24(20)23(27-22)16-8-7-11-18(14-16)30-17-9-3-2-4-10-17/h2-14,22-23,26-27H,15H2,1H3/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.47 g/mol  logS: -5.68646  SlogP: 3.80617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457212  Sterimol/B1: 2.35758  Sterimol/B2: 2.99112  Sterimol/B3: 4.86457
  Sterimol/B4: 11.6413  Sterimol/L: 18.5037 
 
 Surface and Volume Properties
  Accessible surface: 697.112  Positive charged surface: 442.502  Negative charged surface: 249.335  Volume: 392.75
  Hydrophobic surface: 623.579  Hydrophilic surface: 73.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03039932
PUBCHEM-ZINC03678431