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NCID-ZINC01724714

 MMsINC code: MMs02348664
Type: Neutral
Formula: C16H20N2O2
SMILES:   Oc1ccc(cc1)CNCCNCc1ccc(O)cc1
InChI:   InChI=1/C16H20N2O2/c19-15-5-1-13(2-6-15)11-17-9-10-18-12-14-3-7-16(20)8-4-14/h1-8,17-20H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -1.93632  SlogP: 2.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285535  Sterimol/B1: 2.47624  Sterimol/B2: 2.93073  Sterimol/B3: 3.61583
  Sterimol/B4: 4.81897  Sterimol/L: 20.1251 
 
 Surface and Volume Properties
  Accessible surface: 570.379  Positive charged surface: 387.178  Negative charged surface: 183.2  Volume: 275.625
  Hydrophobic surface: 424.884  Hydrophilic surface: 145.495
 
 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


MMs02348665
NCID-ZINC01724714