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AURORAFEINCHEMIE-ZINC04302428

 MMsINC code: MMs00469436
Type: Neutral
Formula: C15H20N2O3
SMILES:   O(C(=O)C(NC(=O)NC1CCCc2c1cccc2)C)C
InChI:   InChI=1/C15H20N2O3/c1-10(14(18)20-2)16-15(19)17-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H2,16,17,19)/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -3.00847  SlogP: 2.02017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618554  Sterimol/B1: 2.13813  Sterimol/B2: 2.85869  Sterimol/B3: 4.53967
  Sterimol/B4: 7.11117  Sterimol/L: 15.7548 
 
 Surface and Volume Properties
  Accessible surface: 527.337  Positive charged surface: 374.47  Negative charged surface: 152.866  Volume: 271.375
  Hydrophobic surface: 425.895  Hydrophilic surface: 101.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.