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NCID-ZINC01761791

 MMsINC code: MMs02367741
Type: Ionized
Formula: C24H36NO2+
SMILES:   O(CCOc1ccc(cc1)C([NH3+])C)c1ccc(cc1)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C24H35NO2/c1-18(25)19-7-11-21(12-8-19)26-15-16-27-22-13-9-20(10-14-22)24(5,6)17-23(2,3)4/h7-14,18H,15-17,25H2,1-6H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.557 g/mol  logS: -7.32818  SlogP: 5.2566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309491  Sterimol/B1: 2.61816  Sterimol/B2: 3.26261  Sterimol/B3: 4.63341
  Sterimol/B4: 5.12704  Sterimol/L: 22.7964 
 
 Surface and Volume Properties
  Accessible surface: 732.181  Positive charged surface: 528.408  Negative charged surface: 203.773  Volume: 413.375
  Hydrophobic surface: 573.289  Hydrophilic surface: 158.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02367740
NCID-ZINC01761791