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PUBCHEM-ZINC05859308

 MMsINC code: MMs03421432
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C(N\N=C(/CCCC)\C)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C17H25N3O2/c1-4-6-8-13(3)19-20-17(22)14-9-11-15(12-10-14)18-16(21)7-5-2/h9-12H,4-8H2,1-3H3,(H,18,21)(H,20,22)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -4.24242  SlogP: 3.7211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306762  Sterimol/B1: 2.17685  Sterimol/B2: 3.29802  Sterimol/B3: 4.42633
  Sterimol/B4: 4.91475  Sterimol/L: 22.1437 
 
 Surface and Volume Properties
  Accessible surface: 630.953  Positive charged surface: 426.805  Negative charged surface: 204.148  Volume: 318.875
  Hydrophobic surface: 478.906  Hydrophilic surface: 152.047
 
 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: no related molecules available.