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PUBCHEM-ZINC03688738

 MMsINC code: MMs03042725
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(C)c1c(cccc1OC)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O2/c1-24(2,3)16-12-13-20-19(15-16)17(9-6-7-14-25)22(26-20)18-10-8-11-21(27-4)23(18)28-5/h8,10-13,15,26H,6-7,9,14,25H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -6.29584  SlogP: 4.71417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920641  Sterimol/B1: 3.3333  Sterimol/B2: 3.37101  Sterimol/B3: 4.39148
  Sterimol/B4: 10.1116  Sterimol/L: 17.5336 
 
 Surface and Volume Properties
  Accessible surface: 715.536  Positive charged surface: 561.452  Negative charged surface: 149.521  Volume: 408.125
  Hydrophobic surface: 559.221  Hydrophilic surface: 156.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03042724
PUBCHEM-ZINC03688738