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ASINEX-ZINC04713516

 MMsINC code: MMs00362999
Type: Neutral
Formula: C18H27N3O2
SMILES:   OC1CCC(CC(=O)N\N=C\c2cccnc2)C1CCCCC
InChI:   InChI=1/C18H27N3O2/c1-2-3-4-7-16-15(8-9-17(16)22)11-18(23)21-20-13-14-6-5-10-19-12-14/h5-6,10,12-13,15-17,22H,2-4,7-9,11H2,1H3,(H,21,23)/b20-13+/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -3.28462  SlogP: 2.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287266  Sterimol/B1: 2.16768  Sterimol/B2: 3.32632  Sterimol/B3: 3.42487
  Sterimol/B4: 9.14435  Sterimol/L: 19.9428 
 
 Surface and Volume Properties
  Accessible surface: 633.745  Positive charged surface: 494.346  Negative charged surface: 139.399  Volume: 329.5
  Hydrophobic surface: 487.317  Hydrophilic surface: 146.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.