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PUBCHEM-ZINC01996656

 MMsINC code: MMs02839571
Type: Ionized
Formula: C23H28N+
SMILES:   [NH+]1(CCCCC1CC=C1c2c(CCc3c1cccc3)cccc2)C
InChI:   InChI=1/C23H27N/c1-24-17-7-6-10-20(24)15-16-23-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)23/h2-5,8-9,11-12,16,20H,6-7,10,13-15,17H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.484 g/mol  logS: -4.99712  SlogP: 3.49143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265291  Sterimol/B1: 3.15839  Sterimol/B2: 5.07687  Sterimol/B3: 5.62976
  Sterimol/B4: 6.2005  Sterimol/L: 14.329 
 
 Surface and Volume Properties
  Accessible surface: 568.786  Positive charged surface: 415.572  Negative charged surface: 153.214  Volume: 353.375
  Hydrophobic surface: 532.036  Hydrophilic surface: 36.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02839570
PUBCHEM-ZINC01996656