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ASINEX-ZINC04981851

 MMsINC code: MMs00421415
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(Nc1ccccc1-c1ccccc1)C1(NC(=O)NCC)CCCCC1
InChI:   InChI=1/C22H27N3O2/c1-2-23-21(27)25-22(15-9-4-10-16-22)20(26)24-19-14-8-7-13-18(19)17-11-5-3-6-12-17/h3,5-8,11-14H,2,4,9-10,15-16H2,1H3,(H,24,26)(H2,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.82549  SlogP: 4.3141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.410818  Sterimol/B1: 2.47989  Sterimol/B2: 5.37383  Sterimol/B3: 6.65348
  Sterimol/B4: 9.60821  Sterimol/L: 12.5784 
 
 Surface and Volume Properties
  Accessible surface: 630.462  Positive charged surface: 424.262  Negative charged surface: 202.74  Volume: 368.25
  Hydrophobic surface: 558.497  Hydrophilic surface: 71.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.