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PUBCHEM-ZINC05954456

 MMsINC code: MMs03458439
Type: Neutral
Formula: C19H26N2O
SMILES:   OCCC1CC2N(CC1CC)CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.22795  SlogP: 3.59107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480468  Sterimol/B1: 2.56505  Sterimol/B2: 2.7205  Sterimol/B3: 3.82196
  Sterimol/B4: 8.62496  Sterimol/L: 15.4989 
 
 Surface and Volume Properties
  Accessible surface: 554.567  Positive charged surface: 403.958  Negative charged surface: 145.017  Volume: 311
  Hydrophobic surface: 456.625  Hydrophilic surface: 97.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03458440
PUBCHEM-ZINC05954456