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IBS-ZINC06624281

 MMsINC code: MMs01958310
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CCCN1CCCCC1c1cccnc1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C22H28N2O3/c1-17(25)18-9-10-21(22(15-18)26-2)27-14-6-13-24-12-4-3-8-20(24)19-7-5-11-23-16-19/h5,7,9-11,15-16,20H,3-4,6,8,12-14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.16148  SlogP: 4.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616939  Sterimol/B1: 2.49329  Sterimol/B2: 3.86089  Sterimol/B3: 5.35784
  Sterimol/B4: 7.97417  Sterimol/L: 17.7295 
 
 Surface and Volume Properties
  Accessible surface: 680.737  Positive charged surface: 502.182  Negative charged surface: 178.555  Volume: 376.875
  Hydrophobic surface: 609.177  Hydrophilic surface: 71.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01958311
IBS-ZINC06624281