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ASINEX-ZINC00299646

 MMsINC code: MMs00113241
Type: Neutral
Formula: C18H28N2O2
SMILES:   O(C)c1ccc(cc1)CN1CCC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C18H28N2O2/c1-4-14(2)19-18(21)16-9-11-20(12-10-16)13-15-5-7-17(22-3)8-6-15/h5-8,14,16H,4,9-13H2,1-3H3,(H,19,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -2.64433  SlogP: 3.0883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794486  Sterimol/B1: 2.83673  Sterimol/B2: 4.63509  Sterimol/B3: 4.85797
  Sterimol/B4: 4.88777  Sterimol/L: 17.587 
 
 Surface and Volume Properties
  Accessible surface: 600.893  Positive charged surface: 457.842  Negative charged surface: 143.051  Volume: 321.875
  Hydrophobic surface: 513.716  Hydrophilic surface: 87.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00113242
ASINEX-ZINC00299646