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IFLAB-ZINC05300215

 MMsINC code: MMs02090750
Type: Ionized
Formula: C21H28N3O4+
SMILES:   O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)NCC[NH+](C)C)CC
InChI:   InChI=1/C21H27N3O4/c1-6-28-21(27)16-14(3)23-18(17(16)15-9-7-13(2)8-10-15)19(25)20(26)22-11-12-24(4)5/h7-10,23H,6,11-12H2,1-5H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.25463  SlogP: 0.91864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489486  Sterimol/B1: 2.84418  Sterimol/B2: 4.39942  Sterimol/B3: 4.40149
  Sterimol/B4: 8.57673  Sterimol/L: 19.0642 
 
 Surface and Volume Properties
  Accessible surface: 704.413  Positive charged surface: 539.194  Negative charged surface: 165.219  Volume: 389.625
  Hydrophobic surface: 515.861  Hydrophilic surface: 188.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02090749
IFLAB-ZINC05300215