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PUBCHEM-ZINC04831819

 MMsINC code: MMs03177440
Type: Neutral
Formula: C18H24N2O2
SMILES:   Oc1ccc(cc1CNCCNCc1cc(ccc1O)C)C
InChI:   InChI=1/C18H24N2O2/c1-13-3-5-17(21)15(9-13)11-19-7-8-20-12-16-10-14(2)4-6-18(16)22/h3-6,9-10,19-22H,7-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -2.88416  SlogP: 3.12684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289357  Sterimol/B1: 2.33959  Sterimol/B2: 3.10804  Sterimol/B3: 3.43116
  Sterimol/B4: 6.61927  Sterimol/L: 18.9139 
 
 Surface and Volume Properties
  Accessible surface: 618.21  Positive charged surface: 422.61  Negative charged surface: 195.6  Volume: 314.5
  Hydrophobic surface: 502.634  Hydrophilic surface: 115.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03177441
PUBCHEM-ZINC04831819