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ASINEX-ZINC04981852

 MMsINC code: MMs00421416
Type: Neutral
Formula: C22H33N3O2
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)C1(NC(=O)NCC)CCCCC1
InChI:   InChI=1/C22H33N3O2/c1-2-23-21(27)24-22(13-7-4-8-14-22)20(26)25-15-11-19(12-16-25)17-18-9-5-3-6-10-18/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -4.24079  SlogP: 3.48967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200202  Sterimol/B1: 2.2517  Sterimol/B2: 3.72473  Sterimol/B3: 5.18345
  Sterimol/B4: 9.75131  Sterimol/L: 15.645 
 
 Surface and Volume Properties
  Accessible surface: 632.396  Positive charged surface: 451.74  Negative charged surface: 180.656  Volume: 384.5
  Hydrophobic surface: 559.733  Hydrophilic surface: 72.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.