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PUBCHEM-ZINC03741715

 MMsINC code: MMs03067081
Type: Ionized
Formula: C24H33N2O+
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(cc2C)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O/c1-4-5-14-27-20-11-9-19(10-12-20)24-21(8-6-7-13-25)22-16-17(2)15-18(3)23(22)26-24/h9-12,15-16,26H,4-8,13-14,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.541 g/mol  logS: -5.90447  SlogP: 5.19521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446018  Sterimol/B1: 3.05963  Sterimol/B2: 4.38739  Sterimol/B3: 6.50232
  Sterimol/B4: 8.30569  Sterimol/L: 20.6748 
 
 Surface and Volume Properties
  Accessible surface: 744.294  Positive charged surface: 553.487  Negative charged surface: 186.747  Volume: 403.875
  Hydrophobic surface: 622.951  Hydrophilic surface: 121.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03067080
PUBCHEM-ZINC03741715