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IFLAB-ZINC02457376

 MMsINC code: MMs01990487
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)CCCC(=O)N1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C17H24N2O3/c1-13-6-7-14(2)15(12-13)18-8-10-19(11-9-18)16(20)4-3-5-17(21)22/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.12355  SlogP: 2.20694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669872  Sterimol/B1: 2.00625  Sterimol/B2: 3.57341  Sterimol/B3: 3.91374
  Sterimol/B4: 7.68639  Sterimol/L: 17.9691 
 
 Surface and Volume Properties
  Accessible surface: 580.067  Positive charged surface: 405.953  Negative charged surface: 174.113  Volume: 305.875
  Hydrophobic surface: 438.868  Hydrophilic surface: 141.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01990488
IFLAB-ZINC02457376