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PUBCHEM-ZINC05820678

 MMsINC code: MMs03399645
Type: Neutral
Formula: C19H31NO
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCCCC)CC(C)C
InChI:   InChI=1/C19H31NO/c1-4-5-6-11-20-12-10-19(15-20,14-16(2)3)17-8-7-9-18(21)13-17/h7-9,13,16,21H,4-6,10-12,14-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.48787  SlogP: 4.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914023  Sterimol/B1: 3.40694  Sterimol/B2: 4.71333  Sterimol/B3: 5.36207
  Sterimol/B4: 6.27376  Sterimol/L: 16.8794 
 
 Surface and Volume Properties
  Accessible surface: 586.858  Positive charged surface: 430.269  Negative charged surface: 156.589  Volume: 326.625
  Hydrophobic surface: 471.096  Hydrophilic surface: 115.762
 
 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


MMs03399646
PUBCHEM-ZINC05820678