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PUBCHEM-ZINC02019731

 MMsINC code: MMs02855344
Type: Neutral
Formula: C20H33NO
SMILES:   O(CCN(C)C)C1(CCCCC1CC)c1ccccc1CC
InChI:   InChI=1/C20H33NO/c1-5-17-11-7-8-13-19(17)20(22-16-15-21(3)4)14-10-9-12-18(20)6-2/h7-8,11,13,18H,5-6,9-10,12,14-16H2,1-4H3/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -4.57624  SlogP: 4.93417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376224  Sterimol/B1: 2.44211  Sterimol/B2: 4.30112  Sterimol/B3: 7.10528
  Sterimol/B4: 7.34741  Sterimol/L: 13.0116 
 
 Surface and Volume Properties
  Accessible surface: 540.005  Positive charged surface: 421.2  Negative charged surface: 118.805  Volume: 339.875
  Hydrophobic surface: 501.676  Hydrophilic surface: 38.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02855345
PUBCHEM-ZINC02019731