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PUBCHEM-ZINC03652621

 MMsINC code: MMs03034549
Type: Neutral
Formula: C19H23NO2
SMILES:   O(C(=O)C(CCC)(c1ccccc1)c1ccccc1)CCN
InChI:   InChI=1/C19H23NO2/c1-2-13-19(18(21)22-15-14-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-15,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -4.39411  SlogP: 3.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362788  Sterimol/B1: 2.24369  Sterimol/B2: 2.53981  Sterimol/B3: 6.39538
  Sterimol/B4: 9.67509  Sterimol/L: 13.7384 
 
 Surface and Volume Properties
  Accessible surface: 556.523  Positive charged surface: 372.617  Negative charged surface: 183.906  Volume: 310.25
  Hydrophobic surface: 465.352  Hydrophilic surface: 91.171
 
 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


MMs03034550
PUBCHEM-ZINC03652621