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PUBCHEM-ZINC05649974

 MMsINC code: MMs03336116
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)C1CCCc2c1cccc2)CCN(CC)CC
InChI:   InChI=1/C17H25NO2/c1-3-18(4-2)12-13-20-17(19)16-11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,16H,3-4,7,9,11-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.46926  SlogP: 2.99147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966262  Sterimol/B1: 2.07113  Sterimol/B2: 2.99997  Sterimol/B3: 5.42384
  Sterimol/B4: 7.02076  Sterimol/L: 13.5466 
 
 Surface and Volume Properties
  Accessible surface: 535.851  Positive charged surface: 384.665  Negative charged surface: 151.186  Volume: 292.625
  Hydrophobic surface: 466.533  Hydrophilic surface: 69.318
 
 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


MMs03336117
PUBCHEM-ZINC05649974