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PUBCHEM-ZINC02019733

 MMsINC code: MMs02855348
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.277 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: 0.367538  Sterimol/B1: 2.78003  Sterimol/B2: 4.88567  Sterimol/B3: 6.80046
  Sterimol/B4: 7.37551  Sterimol/L: 12.9018 
 
 Surface and Volume Properties
  Accessible surface: 552.328  Positive charged surface: 431.215  Negative charged surface: 121.113  Volume: 337.375
  Hydrophobic surface: 509.532  Hydrophilic surface: 42.796
 
 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


MMs02855349
PUBCHEM-ZINC02019733