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PUBCHEM-ZINC01847383

 MMsINC code: MMs02824549
Type: Ionized
Formula: C23H29N2+
SMILES:   [NH+]1(CCCCC1)CCCCc1c2c(n(c1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H28N2/c1-3-12-21(13-4-1)25-19-20(22-14-5-6-15-23(22)25)11-7-10-18-24-16-8-2-9-17-24/h1,3-6,12-15,19H,2,7-11,16-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.499 g/mol  logS: -4.45887  SlogP: 4.02197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412317  Sterimol/B1: 2.65715  Sterimol/B2: 3.21815  Sterimol/B3: 3.88773
  Sterimol/B4: 9.1373  Sterimol/L: 19.2672 
 
 Surface and Volume Properties
  Accessible surface: 654.429  Positive charged surface: 456.502  Negative charged surface: 193.759  Volume: 368.5
  Hydrophobic surface: 620.224  Hydrophilic surface: 34.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02824548
PUBCHEM-ZINC01847383