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IFLAB-ZINC04939494

 MMsINC code: MMs02067082
Type: Neutral
Formula: C17H25N3O3
SMILES:   OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C17H25N3O3/c1-3-13-4-6-14(7-5-13)18-16(21)12-15(17(22)23)20-10-8-19(2)9-11-20/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -2.39849  SlogP: 1.27817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114173  Sterimol/B1: 2.71855  Sterimol/B2: 4.07583  Sterimol/B3: 5.03853
  Sterimol/B4: 6.53918  Sterimol/L: 15.694 
 
 Surface and Volume Properties
  Accessible surface: 582.728  Positive charged surface: 440.915  Negative charged surface: 141.813  Volume: 314.375
  Hydrophobic surface: 453.004  Hydrophilic surface: 129.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02067083
IFLAB-ZINC04939494