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PUBCHEM-ZINC02019738

 MMsINC code: MMs02855358
Type: Neutral
Formula: C19H31NO
SMILES:   O(CCN(C)C)C1(CCCCC1CC)c1ccccc1C
InChI:   InChI=1/C19H31NO/c1-5-17-11-8-9-13-19(17,21-15-14-20(3)4)18-12-7-6-10-16(18)2/h6-7,10,12,17H,5,8-9,11,13-15H2,1-4H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.06102  SlogP: 4.68022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301976  Sterimol/B1: 2.36271  Sterimol/B2: 5.20053  Sterimol/B3: 5.8006
  Sterimol/B4: 6.25397  Sterimol/L: 12.9094 
 
 Surface and Volume Properties
  Accessible surface: 528.456  Positive charged surface: 412.966  Negative charged surface: 115.489  Volume: 323.375
  Hydrophobic surface: 507.425  Hydrophilic surface: 21.031
 
 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


MMs02855359
PUBCHEM-ZINC02019738