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NCID-ZINC01647588

 MMsINC code: MMs02288038
Type: Neutral
Formula: C18H20N2O4
SMILES:   OC(=O)C(NCc1ccccc1)C(NCc1ccccc1)C(O)=O
InChI:   InChI=1/C18H20N2O4/c21-17(22)15(19-11-13-7-3-1-4-8-13)16(18(23)24)20-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -2.6519  SlogP: 2.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763398  Sterimol/B1: 3.31145  Sterimol/B2: 3.53556  Sterimol/B3: 4.12937
  Sterimol/B4: 4.4705  Sterimol/L: 18.5348 
 
 Surface and Volume Properties
  Accessible surface: 596.43  Positive charged surface: 357.925  Negative charged surface: 238.505  Volume: 316.125
  Hydrophobic surface: 436.931  Hydrophilic surface: 159.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02288039
NCID-ZINC01647588