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NCID-ZINC01592318

 MMsINC code: MMs02246901
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc(cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N2O2/c1-19-6-9-22(10-7-19)26-14-12-25(13-15-26)17-23(27)18-28-24-11-8-20-4-2-3-5-21(20)16-24/h2-11,16,23,27H,12-15,17-18H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.353  SlogP: 3.71012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201417  Sterimol/B1: 3.1994  Sterimol/B2: 3.23832  Sterimol/B3: 3.65505
  Sterimol/B4: 5.52056  Sterimol/L: 23.6539 
 
 Surface and Volume Properties
  Accessible surface: 701.922  Positive charged surface: 459.51  Negative charged surface: 232.046  Volume: 384.75
  Hydrophobic surface: 640.851  Hydrophilic surface: 61.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02246902
NCID-ZINC01592318