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PUBCHEM-ZINC05421794

 MMsINC code: MMs03264469
Type: Neutral
Formula: C19H34N2O
SMILES:   OC(CN(CCCCCC)CCCCCC)c1ccncc1
InChI:   InChI=1/C19H34N2O/c1-3-5-7-9-15-21(16-10-8-6-4-2)17-19(22)18-11-13-20-14-12-18/h11-14,19,22H,3-10,15-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.494 g/mol  logS: -3.94493  SlogP: 4.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044238  Sterimol/B1: 2.91603  Sterimol/B2: 3.00126  Sterimol/B3: 3.93656
  Sterimol/B4: 9.07446  Sterimol/L: 19.4881 
 
 Surface and Volume Properties
  Accessible surface: 655.884  Positive charged surface: 523.265  Negative charged surface: 132.619  Volume: 351.375
  Hydrophobic surface: 560.636  Hydrophilic surface: 95.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03264470
PUBCHEM-ZINC05421794