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ANALYTICONDISCOVERY-ZINC05396622

 MMsINC code: MMs00035860
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C22H27N3O2/c1-2-18-16-25(22(27)19-8-4-3-5-9-19)12-10-20(18)13-21(26)24-15-17-7-6-11-23-14-17/h3-9,11,14,18,20H,2,10,12-13,15-16H2,1H3,(H,24,26)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9183 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: 0.0796601  Sterimol/B1: 2.3629  Sterimol/B2: 2.77096  Sterimol/B3: 5.16125
  Sterimol/B4: 9.01291  Sterimol/L: 18.3758 
 
 Surface and Volume Properties
  Accessible surface: 656.26  Positive charged surface: 455.782  Negative charged surface: 200.478  Volume: 368.125
  Hydrophobic surface: 548.579  Hydrophilic surface: 107.681
 
 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.