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PUBCHEM-ZINC03642441

 MMsINC code: MMs03031783
Type: Neutral
Formula: C21H28N2O
SMILES:   OC(C(CN1CCN(CC1)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H28N2O/c1-18(17-23-15-13-22(2)14-16-23)21(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,24H,13-17H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.27196  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139325  Sterimol/B1: 2.80254  Sterimol/B2: 3.2481  Sterimol/B3: 5.00046
  Sterimol/B4: 8.40724  Sterimol/L: 15.2728 
 
 Surface and Volume Properties
  Accessible surface: 578.826  Positive charged surface: 425.059  Negative charged surface: 153.767  Volume: 344.625
  Hydrophobic surface: 545.159  Hydrophilic surface: 33.667
 
 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


MMs03031784
PUBCHEM-ZINC03642441