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PUBCHEM-ZINC00182396

 MMsINC code: MMs02637147
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(C)c1cc(NC2CCN(CC2)CCC)cc(OC)c1
InChI:   InChI=1/C16H26N2O2/c1-4-7-18-8-5-13(6-9-18)17-14-10-15(19-2)12-16(11-14)20-3/h10-13,17H,4-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.26135  SlogP: 2.9901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492255  Sterimol/B1: 2.44315  Sterimol/B2: 4.20946  Sterimol/B3: 4.29528
  Sterimol/B4: 5.36288  Sterimol/L: 17.7479 
 
 Surface and Volume Properties
  Accessible surface: 562.999  Positive charged surface: 468.932  Negative charged surface: 94.0669  Volume: 294.125
  Hydrophobic surface: 504.344  Hydrophilic surface: 58.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02637148
PUBCHEM-ZINC00182396