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CHEMBRIDGE-ZINC04988277

 MMsINC code: MMs00820660
Type: Ionized
Formula: C21H36NO+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[NH+]1CCCCC1C)C(C)(C)C
InChI:   InChI=1/C21H35NO/c1-15-10-8-9-11-22(15)14-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h12-13,15,23H,8-11,14H2,1-7H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.525 g/mol  logS: -5.36361  SlogP: 4.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169113  Sterimol/B1: 2.41074  Sterimol/B2: 5.52322  Sterimol/B3: 6.20428
  Sterimol/B4: 6.8261  Sterimol/L: 13.8925 
 
 Surface and Volume Properties
  Accessible surface: 616.928  Positive charged surface: 473.664  Negative charged surface: 143.264  Volume: 368.125
  Hydrophobic surface: 489.331  Hydrophilic surface: 127.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00820659
CHEMBRIDGE-ZINC04988277