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IBS-ZINC04089950

 MMsINC code: MMs01880269
Type: Neutral
Formula: C20H27N3O4
SMILES:   OC(=O)C(NC(=O)C1(CCN(CC1)C(=O)C1NCCC1)c1ccccc1)C
InChI:   InChI=1/C20H27N3O4/c1-14(18(25)26)22-19(27)20(15-6-3-2-4-7-15)9-12-23(13-10-20)17(24)16-8-5-11-21-16/h2-4,6-7,14,16,21H,5,8-13H2,1H3,(H,22,27)(H,25,26)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.60293  SlogP: 0.8881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123206  Sterimol/B1: 2.29097  Sterimol/B2: 4.10075  Sterimol/B3: 5.39145
  Sterimol/B4: 8.23971  Sterimol/L: 15.3285 
 
 Surface and Volume Properties
  Accessible surface: 620.973  Positive charged surface: 422.536  Negative charged surface: 198.437  Volume: 358.375
  Hydrophobic surface: 441.417  Hydrophilic surface: 179.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.