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CHEMDIV-ZINC04102046

 MMsINC code: MMs00926484
Type: Ionized
Formula: C18H30NO2+
SMILES:   OC1CC([NH2+]C(C)(C)C1CCC(O)c1ccccc1)(C)C
InChI:   InChI=1/C18H29NO2/c1-17(2)12-16(21)14(18(3,4)19-17)10-11-15(20)13-8-6-5-7-9-13/h5-9,14-16,19-21H,10-12H2,1-4H3/p+1/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -2.83523  SlogP: 2.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979414  Sterimol/B1: 2.50867  Sterimol/B2: 2.88691  Sterimol/B3: 4.98142
  Sterimol/B4: 5.84007  Sterimol/L: 16.2512 
 
 Surface and Volume Properties
  Accessible surface: 559.688  Positive charged surface: 388.519  Negative charged surface: 171.169  Volume: 320.5
  Hydrophobic surface: 416.585  Hydrophilic surface: 143.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00926483
CHEMDIV-ZINC04102046