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IFLAB-ZINC01912028

 MMsINC code: MMs01987918
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CCC)c1ccc(NCC(=O)Nc2ccc(cc2C)C)cc1
InChI:   InChI=1/C19H24N2O2/c1-4-11-23-17-8-6-16(7-9-17)20-13-19(22)21-18-10-5-14(2)12-15(18)3/h5-10,12,20H,4,11,13H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -4.39152  SlogP: 4.14284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107786  Sterimol/B1: 2.47093  Sterimol/B2: 3.07747  Sterimol/B3: 3.30312
  Sterimol/B4: 6.19644  Sterimol/L: 21.6022 
 
 Surface and Volume Properties
  Accessible surface: 633.858  Positive charged surface: 418.354  Negative charged surface: 215.503  Volume: 327.5
  Hydrophobic surface: 551.277  Hydrophilic surface: 82.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.