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IFLAB-ZINC04939496

 MMsINC code: MMs02067084
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.031 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: 0.0856853  Sterimol/B1: 3.24729  Sterimol/B2: 4.71766  Sterimol/B3: 4.96409
  Sterimol/B4: 6.09395  Sterimol/L: 16.7403 
 
 Surface and Volume Properties
  Accessible surface: 588.76  Positive charged surface: 444.796  Negative charged surface: 143.964  Volume: 318.25
  Hydrophobic surface: 455.857  Hydrophilic surface: 132.903
 
 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


MMs02067085
IFLAB-ZINC04939496