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PUBCHEM-ZINC02007984

 MMsINC code: MMs02847377
Type: Ionized
Formula: C21H25N2O+
SMILES:   O1CCc2c(n(c3c2cccc3)CCC[NH+](C)C)-c2c1cccc2
InChI:   InChI=1/C21H24N2O/c1-22(2)13-7-14-23-19-10-5-3-8-16(19)17-12-15-24-20-11-6-4-9-18(20)21(17)23/h3-6,8-11H,7,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.27349  SlogP: 3.04417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14841  Sterimol/B1: 2.82161  Sterimol/B2: 5.325  Sterimol/B3: 6.42
  Sterimol/B4: 7.44408  Sterimol/L: 13.5483 
 
 Surface and Volume Properties
  Accessible surface: 599.657  Positive charged surface: 444.039  Negative charged surface: 150.124  Volume: 344
  Hydrophobic surface: 529.537  Hydrophilic surface: 70.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02847376
PUBCHEM-ZINC02007984