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PUBCHEM-ZINC00377894

 MMsINC code: MMs02667396
Type: Neutral
Formula: C19H31NO
SMILES:   O(C(c1c(cccc1C)C)C1CCCCC1)CCN(C)C
InChI:   InChI=1/C19H31NO/c1-15-9-8-10-16(2)18(15)19(21-14-13-20(3)4)17-11-6-5-7-12-17/h8-10,17,19H,5-7,11-14H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.52118  SlogP: 4.59854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269389  Sterimol/B1: 2.08204  Sterimol/B2: 4.47936  Sterimol/B3: 6.97281
  Sterimol/B4: 7.52656  Sterimol/L: 12.6006 
 
 Surface and Volume Properties
  Accessible surface: 556.006  Positive charged surface: 437.722  Negative charged surface: 118.284  Volume: 326.5
  Hydrophobic surface: 555.781  Hydrophilic surface: 0.22500000000002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02667397
PUBCHEM-ZINC00377894