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PUBCHEM-ZINC01999757

 MMsINC code: MMs02842112
Type: Neutral
Formula: C20H27NO
SMILES:   O(C(c1ccc(cc1)CCC)c1ccccc1)CCN(C)C
InChI:   InChI=1/C20H27NO/c1-4-8-17-11-13-19(14-12-17)20(22-16-15-21(2)3)18-9-6-5-7-10-18/h5-7,9-14,20H,4,8,15-16H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -4.67123  SlogP: 4.40217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130561  Sterimol/B1: 3.8563  Sterimol/B2: 4.19376  Sterimol/B3: 4.91797
  Sterimol/B4: 8.43119  Sterimol/L: 14.6707 
 
 Surface and Volume Properties
  Accessible surface: 620.862  Positive charged surface: 456.239  Negative charged surface: 164.624  Volume: 332.375
  Hydrophobic surface: 596.885  Hydrophilic surface: 23.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02842113
PUBCHEM-ZINC01999757