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PUBCHEM-ZINC03678582

 MMsINC code: MMs03040101
Type: Ionized
Formula: C25H31N2O3+
SMILES:   O(C)c1ccc(cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C(CC)(C)C
InChI:   InChI=1/C25H30N2O3/c1-6-25(2,3)15-11-12-21(29-4)18(13-15)23-22-17(14-20(27-23)24(28)30-5)16-9-7-8-10-19(16)26-22/h7-13,20,23,26-27H,6,14H2,1-5H3/p+1/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -6.48893  SlogP: 3.71007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299628  Sterimol/B1: 3.20597  Sterimol/B2: 6.66179  Sterimol/B3: 6.88375
  Sterimol/B4: 7.56204  Sterimol/L: 16.5931 
 
 Surface and Volume Properties
  Accessible surface: 714.396  Positive charged surface: 524.488  Negative charged surface: 185.181  Volume: 416.5
  Hydrophobic surface: 595.844  Hydrophilic surface: 118.552
 
 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:


MMs03040100
PUBCHEM-ZINC03678582