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CHEMDIV-ZINC02477769

 MMsINC code: MMs00879892
Type: Ionized
Formula: C16H26NO+
SMILES:   Oc1ccc(cc1C[NH+]1CCCCC1)C(C)(C)C
InChI:   InChI=1/C16H25NO/c1-16(2,3)14-7-8-15(18)13(11-14)12-17-9-5-4-6-10-17/h7-8,11,18H,4-6,9-10,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.39 g/mol  logS: -3.64372  SlogP: 2.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106993  Sterimol/B1: 3.6431  Sterimol/B2: 4.25261  Sterimol/B3: 4.28893
  Sterimol/B4: 4.30681  Sterimol/L: 14.7952 
 
 Surface and Volume Properties
  Accessible surface: 506.462  Positive charged surface: 399.257  Negative charged surface: 107.205  Volume: 279
  Hydrophobic surface: 417.643  Hydrophilic surface: 88.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00879891
CHEMDIV-ZINC02477769