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PUBCHEM-ZINC00207177

 MMsINC code: MMs02639472
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1ccc(O)cc1
InChI:   InChI=1/C19H24N2O2/c1-2-23-19-6-4-3-5-18(19)21-13-11-20(12-14-21)15-16-7-9-17(22)10-8-16/h3-10,22H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.14256  SlogP: 3.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102144  Sterimol/B1: 1.969  Sterimol/B2: 3.68677  Sterimol/B3: 4.69442
  Sterimol/B4: 8.77201  Sterimol/L: 16.3529 
 
 Surface and Volume Properties
  Accessible surface: 598.876  Positive charged surface: 430.815  Negative charged surface: 168.061  Volume: 321.75
  Hydrophobic surface: 504.658  Hydrophilic surface: 94.218
 
 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


MMs02639473
PUBCHEM-ZINC00207177