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PUBCHEM-ZINC05924916

 MMsINC code: MMs03445871
Type: Ionized
Formula: C20H28NO+
SMILES:   OC(CCC[NH2+]C(CC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-17(2)21-16-10-15-20(22,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,21-22H,3,10,15-16H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -3.92608  SlogP: 3.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123542  Sterimol/B1: 1.969  Sterimol/B2: 5.03627  Sterimol/B3: 6.04229
  Sterimol/B4: 6.53534  Sterimol/L: 16.0637 
 
 Surface and Volume Properties
  Accessible surface: 609.019  Positive charged surface: 416.42  Negative charged surface: 192.599  Volume: 335.875
  Hydrophobic surface: 525.418  Hydrophilic surface: 83.601
 
 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:


MMs03445870
PUBCHEM-ZINC05924916