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ANALYTICONDISCOVERY-ZINC05412842

 MMsINC code: MMs00036589
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCc1ccccc1)c1cccnc1
InChI:   InChI=1/C22H27N3O2/c1-2-18-16-25(22(27)20-9-6-11-23-15-20)12-10-19(18)13-21(26)24-14-17-7-4-3-5-8-17/h3-9,11,15,18-19H,2,10,12-14,16H2,1H3,(H,24,26)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.33497  SlogP: 3.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597586  Sterimol/B1: 2.22856  Sterimol/B2: 3.35835  Sterimol/B3: 4.25437
  Sterimol/B4: 6.71089  Sterimol/L: 20.2545 
 
 Surface and Volume Properties
  Accessible surface: 642.487  Positive charged surface: 446.948  Negative charged surface: 195.539  Volume: 368.5
  Hydrophobic surface: 538.092  Hydrophilic surface: 104.395
 
 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.