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ASINEX-ZINC00215556

 MMsINC code: MMs00093563
Type: Neutral
Formula: C17H24N2O3
SMILES:   OC(=O)C(NCc1ccccc1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C17H24N2O3/c20-16(19-14-9-5-2-6-10-14)11-15(17(21)22)18-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.64685  SlogP: 2.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074087  Sterimol/B1: 2.53008  Sterimol/B2: 3.40398  Sterimol/B3: 4.1743
  Sterimol/B4: 9.74049  Sterimol/L: 15.7498 
 
 Surface and Volume Properties
  Accessible surface: 587.253  Positive charged surface: 407.622  Negative charged surface: 179.631  Volume: 306.375
  Hydrophobic surface: 460.214  Hydrophilic surface: 127.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.