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PUBCHEM-ZINC00294160

 MMsINC code: MMs02651262
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CC)c1ccccc1CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C21H28N2O/c1-4-24-21-11-6-5-9-19(21)16-22-12-14-23(15-13-22)20-10-7-8-17(2)18(20)3/h5-11H,4,12-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.1389  SlogP: 4.29074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977946  Sterimol/B1: 2.26352  Sterimol/B2: 3.43127  Sterimol/B3: 4.52623
  Sterimol/B4: 8.59227  Sterimol/L: 16.2003 
 
 Surface and Volume Properties
  Accessible surface: 623.389  Positive charged surface: 445.495  Negative charged surface: 177.893  Volume: 352.625
  Hydrophobic surface: 585.242  Hydrophilic surface: 38.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02651263
PUBCHEM-ZINC00294160