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PUBCHEM-ZINC05800753

 MMsINC code: MMs03392202
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H26N2O5/c1-15-6-8-17(9-7-15)22(29)20-21(16-10-12-18(13-11-16)25(2)3)26(24(31)23(20)30)14-4-5-19(27)28/h6-13,20-21H,4-5,14H2,1-3H3,(H,27,28)/p-1/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -4.50225  SlogP: 1.63812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306527  Sterimol/B1: 3.89755  Sterimol/B2: 4.01183  Sterimol/B3: 7.49969
  Sterimol/B4: 8.25289  Sterimol/L: 15.5097 
 
 Surface and Volume Properties
  Accessible surface: 693.294  Positive charged surface: 436.539  Negative charged surface: 256.755  Volume: 407.125
  Hydrophobic surface: 491.224  Hydrophilic surface: 202.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03392201
PUBCHEM-ZINC05800753