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PUBCHEM-ZINC06248210

 MMsINC code: MMs03637845
Type: Neutral
Formula: C21H28N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CCC(C)c2ccccc2)ccc1
InChI:   InChI=1/C21H28N2O/c1-18(19-7-4-3-5-8-19)11-12-22-13-15-23(16-14-22)20-9-6-10-21(17-20)24-2/h3-10,17-18H,11-16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.95576  SlogP: 4.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534023  Sterimol/B1: 1.969  Sterimol/B2: 3.85665  Sterimol/B3: 5.56947
  Sterimol/B4: 5.88447  Sterimol/L: 18.981 
 
 Surface and Volume Properties
  Accessible surface: 629.209  Positive charged surface: 455.332  Negative charged surface: 173.877  Volume: 346.375
  Hydrophobic surface: 585.844  Hydrophilic surface: 43.365
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03637846
PUBCHEM-ZINC06248210