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PUBCHEM-ZINC05139771

 MMsINC code: MMs03211695
Type: Ionized
Formula: C24H21N2O3-
SMILES:   O1C=2C(C=C/C(=N/CC)/C=2)=C(c2c1cc(NCC)cc2)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C24H22N2O3/c1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14,25H,3-4H2,1-2H3,(H,27,28)/p-1/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.443 g/mol  logS: -6.50365  SlogP: 3.40809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588373  Sterimol/B1: 3.13159  Sterimol/B2: 4.02272  Sterimol/B3: 4.49919
  Sterimol/B4: 9.39333  Sterimol/L: 18.8028 
 
 Surface and Volume Properties
  Accessible surface: 660.684  Positive charged surface: 410.857  Negative charged surface: 247.654  Volume: 378.125
  Hydrophobic surface: 512.391  Hydrophilic surface: 148.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs03211694
PUBCHEM-ZINC05139771