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ANALYTICONDISCOVERY-ZINC05412862

 MMsINC code: MMs00036597
Type: Neutral
Formula: C18H27N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCCC)c1cccnc1
InChI:   InChI=1/C18H27N3O2/c1-3-8-20-17(22)11-15-7-10-21(13-14(15)4-2)18(23)16-6-5-9-19-12-16/h5-6,9,12,14-15H,3-4,7-8,10-11,13H2,1-2H3,(H,20,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -2.09605  SlogP: 2.4862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549483  Sterimol/B1: 3.76774  Sterimol/B2: 3.82041  Sterimol/B3: 4.1493
  Sterimol/B4: 4.71292  Sterimol/L: 19.2889 
 
 Surface and Volume Properties
  Accessible surface: 587.667  Positive charged surface: 444.764  Negative charged surface: 142.903  Volume: 326.25
  Hydrophobic surface: 460.051  Hydrophilic surface: 127.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.