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CHEMBLOCK-ZINC00221870

 MMsINC code: MMs00502844
Type: Neutral
Formula: C19H28N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H28N2O3/c1-14(2)17(18(22)20-16-11-7-4-8-12-16)21-19(23)24-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16-17H,4,7-8,11-13H2,1-2H3,(H,20,22)(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -3.98229  SlogP: 3.6527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049297  Sterimol/B1: 2.54996  Sterimol/B2: 2.82978  Sterimol/B3: 4.21215
  Sterimol/B4: 8.3682  Sterimol/L: 18.7557 
 
 Surface and Volume Properties
  Accessible surface: 635.847  Positive charged surface: 438.164  Negative charged surface: 197.683  Volume: 343.5
  Hydrophobic surface: 524.729  Hydrophilic surface: 111.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.