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PUBCHEM-ZINC06439377

 MMsINC code: MMs03729924
Type: Neutral
Formula: C16H23N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)NCCN2CCCC2)cc1)CC
InChI:   InChI=1/C16H23N3O3/c1-2-22-15(20)13-5-7-14(8-6-13)18-16(21)17-9-12-19-10-3-4-11-19/h5-8H,2-4,9-12H2,1H3,(H2,17,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.5874  SlogP: 2.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127316  Sterimol/B1: 2.56331  Sterimol/B2: 3.24385  Sterimol/B3: 3.67372
  Sterimol/B4: 4.26109  Sterimol/L: 21.6687 
 
 Surface and Volume Properties
  Accessible surface: 617.362  Positive charged surface: 456.852  Negative charged surface: 160.511  Volume: 304.375
  Hydrophobic surface: 484.543  Hydrophilic surface: 132.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03729925
PUBCHEM-ZINC06439377