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PUBCHEM-ZINC05823182

 MMsINC code: MMs03401467
Type: Neutral
Formula: C17H25N3O3
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)c1ccccc1)C(CC)C
InChI:   InChI=1/C17H25N3O3/c1-3-13(2)15(16(21)22)18-17(23)20-11-9-19(10-12-20)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,18,23)(H,21,22)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -2.61074  SlogP: 2.0175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105493  Sterimol/B1: 2.56729  Sterimol/B2: 3.28438  Sterimol/B3: 5.57026
  Sterimol/B4: 6.81644  Sterimol/L: 17.0116 
 
 Surface and Volume Properties
  Accessible surface: 573.208  Positive charged surface: 387.423  Negative charged surface: 185.784  Volume: 316.75
  Hydrophobic surface: 416.547  Hydrophilic surface: 156.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03401468
PUBCHEM-ZINC05823182