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PUBCHEM-ZINC04097953

 MMsINC code: MMs03090715
Type: Neutral
Formula: C19H26N2O
SMILES:   OCC1C2CC3N(CC2CC)CCC23C1Nc1c2cccc1
InChI:   InChI=1/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14+,17+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -2.73116  SlogP: 2.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1904  Sterimol/B1: 3.08183  Sterimol/B2: 4.42971  Sterimol/B3: 4.86588
  Sterimol/B4: 5.58414  Sterimol/L: 13.987 
 
 Surface and Volume Properties
  Accessible surface: 485.165  Positive charged surface: 373.007  Negative charged surface: 112.158  Volume: 298.875
  Hydrophobic surface: 405.321  Hydrophilic surface: 79.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03090716
PUBCHEM-ZINC04097953