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PUBCHEM-ZINC05714434

 MMsINC code: MMs03356277
Type: Neutral
Formula: C20H33NO
SMILES:   OC(CC1CCCN(Cc2ccccc2)C1CCC)(CC)C
InChI:   InChI=1/C20H33NO/c1-4-10-19-18(15-20(3,22)5-2)13-9-14-21(19)16-17-11-7-6-8-12-17/h6-8,11-12,18-19,22H,4-5,9-10,13-16H2,1-3H3/t18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -3.78466  SlogP: 4.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098519  Sterimol/B1: 1.969  Sterimol/B2: 3.54318  Sterimol/B3: 3.73744
  Sterimol/B4: 8.62069  Sterimol/L: 16.8399 
 
 Surface and Volume Properties
  Accessible surface: 565.6  Positive charged surface: 397.461  Negative charged surface: 168.139  Volume: 338.875
  Hydrophobic surface: 478.113  Hydrophilic surface: 87.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03356278
PUBCHEM-ZINC05714434