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PUBCHEM-ZINC03641865

 MMsINC code: MMs03031534
Type: Neutral
Formula: C19H25NO
SMILES:   OC(CCN(CC)CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-3-20(4-2)16-15-19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,21H,3-4,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.67788  SlogP: 3.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265973  Sterimol/B1: 2.56196  Sterimol/B2: 3.35776  Sterimol/B3: 6.06148
  Sterimol/B4: 7.57749  Sterimol/L: 13.2062 
 
 Surface and Volume Properties
  Accessible surface: 557.567  Positive charged surface: 356.655  Negative charged surface: 200.911  Volume: 313.75
  Hydrophobic surface: 487.389  Hydrophilic surface: 70.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03031535
PUBCHEM-ZINC03641865