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CHEMBRIDGE-ZINC04030973

 MMsINC code: MMs00760114
Type: Ionized
Formula: C20H34NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C20H33NO2/c1-14(2)19-10-9-15(3)11-20(19)23-13-18(22)12-21-16(4)7-6-8-17(21)5/h9-11,14,16-18,22H,6-8,12-13H2,1-5H3/p+1/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.497 g/mol  logS: -4.17962  SlogP: 2.70392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702682  Sterimol/B1: 1.99468  Sterimol/B2: 3.52184  Sterimol/B3: 4.49474
  Sterimol/B4: 9.06179  Sterimol/L: 16.4172 
 
 Surface and Volume Properties
  Accessible surface: 632.772  Positive charged surface: 475.447  Negative charged surface: 157.325  Volume: 360.125
  Hydrophobic surface: 533.404  Hydrophilic surface: 99.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00760113
CHEMBRIDGE-ZINC04030973