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PUBCHEM-ZINC05820679

 MMsINC code: MMs03399647
Type: Neutral
Formula: C20H33NO
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCCCC)CC(C)(C)C
InChI:   InChI=1/C20H33NO/c1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17/h8-10,14,22H,5-7,11-13,15-16H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -5.00309  SlogP: 4.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936719  Sterimol/B1: 3.30072  Sterimol/B2: 3.97537  Sterimol/B3: 5.10736
  Sterimol/B4: 7.26729  Sterimol/L: 16.7656 
 
 Surface and Volume Properties
  Accessible surface: 575.674  Positive charged surface: 420.553  Negative charged surface: 155.122  Volume: 335
  Hydrophobic surface: 465.607  Hydrophilic surface: 110.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03399648
PUBCHEM-ZINC05820679