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IFLAB-ZINC04939593

 MMsINC code: MMs02067164
Type: Neutral
Formula: C17H24N4O4
SMILES:   OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H24N4O4/c1-12(22)18-13-3-5-14(6-4-13)19-16(23)11-15(17(24)25)21-9-7-20(2)8-10-21/h3-6,15H,7-11H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -1.6188  SlogP: 0.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754453  Sterimol/B1: 3.70642  Sterimol/B2: 3.94241  Sterimol/B3: 3.9648
  Sterimol/B4: 7.14047  Sterimol/L: 16.6762 
 
 Surface and Volume Properties
  Accessible surface: 603.49  Positive charged surface: 443.894  Negative charged surface: 159.597  Volume: 328.5
  Hydrophobic surface: 443.056  Hydrophilic surface: 160.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02067165
IFLAB-ZINC04939593