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NCID-ZINC01621254

 MMsINC code: MMs02269206
Type: Neutral
Formula: C17H26N2O3
SMILES:   OC(=O)CC(NCc1ccccc1)C(=O)NCCCCCC
InChI:   InChI=1/C17H26N2O3/c1-2-3-4-8-11-18-17(22)15(12-16(20)21)19-13-14-9-6-5-7-10-14/h5-7,9-10,15,19H,2-4,8,11-13H2,1H3,(H,18,22)(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -3.25035  SlogP: 2.5824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362012  Sterimol/B1: 3.25891  Sterimol/B2: 3.33913  Sterimol/B3: 4.37321
  Sterimol/B4: 5.67417  Sterimol/L: 20.6012 
 
 Surface and Volume Properties
  Accessible surface: 625.744  Positive charged surface: 424.748  Negative charged surface: 200.995  Volume: 317.375
  Hydrophobic surface: 475.95  Hydrophilic surface: 149.794
 
 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.