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PUBCHEM-ZINC05721669

 MMsINC code: MMs03359261
Type: Ionized
Formula: C18H24NO+
SMILES:   OC(C[NH2+]C(CCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(12-13-16-8-4-2-5-9-16)19-14-18(20)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3/p+1/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.2568  SlogP: 2.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555828  Sterimol/B1: 2.28094  Sterimol/B2: 3.39666  Sterimol/B3: 3.85161
  Sterimol/B4: 6.74704  Sterimol/L: 18.5594 
 
 Surface and Volume Properties
  Accessible surface: 570.247  Positive charged surface: 367.888  Negative charged surface: 202.359  Volume: 301.125
  Hydrophobic surface: 502.823  Hydrophilic surface: 67.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03359260
PUBCHEM-ZINC05721669