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PUBCHEM-ZINC01851382

 MMsINC code: MMs02825795
Type: Neutral
Formula: C19H25NO
SMILES:   Oc1cc2CC(N(CCC)CCC)Cc3c2c(c1)ccc3
InChI:   InChI=1/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.07556  SlogP: 4.13454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237557  Sterimol/B1: 2.39451  Sterimol/B2: 3.05914  Sterimol/B3: 5.79277
  Sterimol/B4: 7.7155  Sterimol/L: 13.7355 
 
 Surface and Volume Properties
  Accessible surface: 564.825  Positive charged surface: 374.634  Negative charged surface: 179.036  Volume: 305.25
  Hydrophobic surface: 464.998  Hydrophilic surface: 99.827
 
 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


MMs02825796
PUBCHEM-ZINC01851382