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PUBCHEM-ZINC03687879

 MMsINC code: MMs03042341
Type: Ionized
Formula: C24H33N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1cc(cc(c1)C)C)C(CC)C
InChI:   InChI=1/C24H32N2/c1-5-18(4)19-9-10-23-22(15-19)21(8-6-7-11-25)24(26-23)20-13-16(2)12-17(3)14-20/h9-10,12-15,18,26H,5-8,11,25H2,1-4H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.542 g/mol  logS: -7.14292  SlogP: 5.52981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117836  Sterimol/B1: 4.04523  Sterimol/B2: 5.51722  Sterimol/B3: 6.08961
  Sterimol/B4: 6.78271  Sterimol/L: 17.0979 
 
 Surface and Volume Properties
  Accessible surface: 711.817  Positive charged surface: 528.921  Negative charged surface: 178.462  Volume: 392.375
  Hydrophobic surface: 572.579  Hydrophilic surface: 139.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042340
PUBCHEM-ZINC03687879