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PUBCHEM-ZINC03632768

 MMsINC code: MMs03028301
Type: Neutral
Formula: C19H23NO
SMILES:   OC(C1NCCCCC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c21-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-20-18/h1-2,4-7,10-13,18,20-21H,3,8-9,14-15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.64666  SlogP: 3.7662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228885  Sterimol/B1: 2.27848  Sterimol/B2: 3.25459  Sterimol/B3: 4.66195
  Sterimol/B4: 9.35981  Sterimol/L: 11.8213 
 
 Surface and Volume Properties
  Accessible surface: 511.324  Positive charged surface: 330.582  Negative charged surface: 180.742  Volume: 297.125
  Hydrophobic surface: 477.646  Hydrophilic surface: 33.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03028302
PUBCHEM-ZINC03632768