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AURORAFEINCHEMIE-ZINC02400377

 MMsINC code: MMs00453078
Type: Ionized
Formula: C20H23N2O3-
SMILES:   O=C([O-])C(NC(=O)NCC(c1ccccc1)c1ccccc1)C(C)C
InChI:   InChI=1/C20H24N2O3/c1-14(2)18(19(23)24)22-20(25)21-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3,(H,23,24)(H2,21,22,25)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -4.0632  SlogP: 1.8922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120074  Sterimol/B1: 3.56857  Sterimol/B2: 3.95917  Sterimol/B3: 5.11854
  Sterimol/B4: 6.92319  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 624.512  Positive charged surface: 359.577  Negative charged surface: 264.935  Volume: 346.25
  Hydrophobic surface: 468.305  Hydrophilic surface: 156.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00453077
AURORAFEINCHEMIE-ZINC02400377