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IBS-ZINC02295030

MMsINC code: MMs01826052

Type: Neutral
Formula: C24H24N2O
SMILES:   O=C(N1CCCCC1c1cccnc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24N2O/c27-24(26-17-8-7-15-22(26)21-14-9-16-25-18-21)23(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,9-14,16,18,22-23H,7-8,15,17H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=148.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.469 g/mol  logS: -4.39286  SlogP: 5.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283013  Sterimol/B1: 3.67954  Sterimol/B2: 4.31394  Sterimol/B3: 5.2572
  Sterimol/B4: 8.56037  Sterimol/L: 12.7021 
 
 Surface and Volume Properties
  Accessible surface: 587.977  Positive charged surface: 392.296  Negative charged surface: 195.68  Volume: 362.375
  Hydrophobic surface: 566.529  Hydrophilic surface: 21.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.