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IFLAB-ZINC02493222

 MMsINC code: MMs01992082
Type: Neutral
Formula: C19H28N2O
SMILES:   OC(CN1CCCCC1)Cn1c2c(cc(cc2)C)c(C)c1C
InChI:   InChI=1/C19H28N2O/c1-14-7-8-19-18(11-14)15(2)16(3)21(19)13-17(22)12-20-9-5-4-6-10-20/h7-8,11,17,22H,4-6,9-10,12-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -2.96607  SlogP: 3.67976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807  Sterimol/B1: 2.47574  Sterimol/B2: 3.58724  Sterimol/B3: 3.89558
  Sterimol/B4: 8.4936  Sterimol/L: 15.7767 
 
 Surface and Volume Properties
  Accessible surface: 584.274  Positive charged surface: 413.624  Negative charged surface: 165.021  Volume: 325.125
  Hydrophobic surface: 553.159  Hydrophilic surface: 31.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01992083
IFLAB-ZINC02493222