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PUBCHEM-ZINC05850618

 MMsINC code: MMs03416522
Type: Ionized
Formula: C20H21N2+
SMILES:   [NH+]1(CCC(CC1)=C1c2c(C=Cc3c1nccc3)cccc2)C
InChI:   InChI=1/C20H20N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-9,12H,10-11,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.402 g/mol  logS: -2.93408  SlogP: 2.49309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243236  Sterimol/B1: 3.45887  Sterimol/B2: 4.8537  Sterimol/B3: 5.66156
  Sterimol/B4: 6.42402  Sterimol/L: 12.016 
 
 Surface and Volume Properties
  Accessible surface: 531.043  Positive charged surface: 397.591  Negative charged surface: 133.452  Volume: 308.75
  Hydrophobic surface: 473.958  Hydrophilic surface: 57.085
 
 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:


MMs03416521
PUBCHEM-ZINC05850618