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AURORAFEINCHEMIE-ZINC04090324

 MMsINC code: MMs00468532
Type: Ionized
Formula: C23H22N3O3-
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H23N3O3/c27-22(11-5-6-15-13-24-19-9-3-1-7-17(15)19)26-21(23(28)29)12-16-14-25-20-10-4-2-8-18(16)20/h1-4,7-10,13-14,21,24-25H,5-6,11-12H2,(H,26,27)(H,28,29)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -4.34163  SlogP: 2.44924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111877  Sterimol/B1: 3.50448  Sterimol/B2: 3.83459  Sterimol/B3: 5.05128
  Sterimol/B4: 7.96449  Sterimol/L: 16.2752 
 
 Surface and Volume Properties
  Accessible surface: 654.733  Positive charged surface: 385.433  Negative charged surface: 262.297  Volume: 379
  Hydrophobic surface: 449.575  Hydrophilic surface: 205.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00468531
AURORAFEINCHEMIE-ZINC04090324